4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

C198H163ClF13N41O36 — CID 157289956

IUPAC4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)c(C)c3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C26H22N6O6.C25H20F3N5O5.C25H20F3N5O4.C25H21F2N5O5.C25H22FN5O4.C24H19ClFN5O4.C24H19F2N5O4.C24H20FN5O4/c1-14-8-15(2-4-17(14)26(36)37)11-28-25(35)20-10-19(30-22-6-7-29-32(20)22)24(34)27-12-16-3-5-21-18(9-16)31-23(33)13-38-21;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28;1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27;1-14-9-16(3-5-18(14)25(34)35)13-28-24(33)21-11-20(30-22-7-8-29-31(21)22)23(32)27-12-17-4-6-19(26)15(2)10-17;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-18(26)17(25)9-15;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-17(25)18(26)9-15;1-14-10-16(4-7-18(14)24(33)34)13-27-23(32)20-11-19(29-21-8-9-28-30(20)21)22(31)26-12-15-2-5-17(25)6-3-15/h2-10H,11-13H2,1H3,(H,27,34)(H,28,35)(H,31,33)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36);3-11H,12-13H2,1-2H3,(H,27,32)(H,28,33)(H,34,35);2*2-10H,11-12H2,1H3,(H,27,32)(H,28,33)(H,34,35);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34)
InChIKeyBARLEIIPBCUTKN-UHFFFAOYSA-N
MW3975.16 g/mol
LogP24.27
Rot. Bonds59

About 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid

4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (PubChem CID 157289956) has the molecular formula C198H163ClF13N41O36 and a molecular weight of 3975.16 g/mol. Its IUPAC name is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
PubChem CID157289956
Molecular FormulaC198H163ClF13N41O36
Molecular Weight3975.16 g/mol
Exact Mass3972.17
IUPAC Name4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)c(C)c3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)ccc1C(=O)O
InChIInChI=1S/C26H22N6O6.C25H20F3N5O5.C25H20F3N5O4.C25H21F2N5O5.C25H22FN5O4.C24H19ClFN5O4.C24H19F2N5O4.C24H20FN5O4/c1-14-8-15(2-4-17(14)26(36)37)11-28-25(35)20-10-19(30-22-6-7-29-32(20)22)24(34)27-12-16-3-5-21-18(9-16)31-23(33)13-38-21;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28;1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27;1-14-9-16(3-5-18(14)25(34)35)13-28-24(33)21-11-20(30-22-7-8-29-31(21)22)23(32)27-12-17-4-6-19(26)15(2)10-17;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-18(26)17(25)9-15;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-17(25)18(26)9-15;1-14-10-16(4-7-18(14)24(33)34)13-27-23(32)20-11-19(29-21-8-9-28-30(20)21)22(31)26-12-15-2-5-17(25)6-3-15/h2-10H,11-13H2,1H3,(H,27,34)(H,28,35)(H,31,33)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36);3-11H,12-13H2,1-2H3,(H,27,32)(H,28,33)(H,34,35);2*2-10H,11-12H2,1H3,(H,27,32)(H,28,33)(H,34,35);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34)
InChIKeyBARLEIIPBCUTKN-UHFFFAOYSA-N
XLogP24.27
TPSA1062.31 Ų
H-Bond Donors25
H-Bond Acceptors52
Rotatable Bonds59
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003975.16
LogP ≤ 524.27
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1052

Analyze 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid (CID 157289956) is 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)c(C)c3)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nc3ccnn23)ccc1C(=O)O.Cc1cc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3ccnn23)ccc1C(=O)O.
What is the InChIKey of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
The InChIKey is BARLEIIPBCUTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O6.C25H20F3N5O5.C25H20F3N5O4.C25H21F2N5O5.C25H22FN5O4.C24H19ClFN5O4.C24H19F2N5O4.C24H20FN5O4/c1-14-8-15(2-4-17(14)26(36)37)11-28-25(35)20-10-19(30-22-6-7-29-32(20)22)24(34)27-12-16-3-5-21-18(9-16)31-23(33)13-38-21;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)38-25(26,27)28;1-14-9-16(5-6-18(14)24(36)37)13-30-23(35)20-11-19(32-21-7-8-31-33(20)21)22(34)29-12-15-3-2-4-17(10-15)25(26,27)28;1-14-9-16(5-6-18(14)24(35)36)13-29-23(34)20-11-19(31-21-7-8-30-32(20)21)22(33)28-12-15-3-2-4-17(10-15)37-25(26)27;1-14-9-16(3-5-18(14)25(34)35)13-28-24(33)21-11-20(30-22-7-8-29-31(21)22)23(32)27-12-17-4-6-19(26)15(2)10-17;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-18(26)17(25)9-15;1-13-8-14(2-4-16(13)24(34)35)11-28-23(33)20-10-19(30-21-6-7-29-31(20)21)22(32)27-12-15-3-5-17(25)18(26)9-15;1-14-10-16(4-7-18(14)24(33)34)13-27-23(32)20-11-19(29-21-8-9-28-30(20)21)22(31)26-12-15-2-5-17(25)6-3-15/h2-10H,11-13H2,1H3,(H,27,34)(H,28,35)(H,31,33)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11H,12-13H2,1H3,(H,29,34)(H,30,35)(H,36,37);2-11,25H,12-13H2,1H3,(H,28,33)(H,29,34)(H,35,36);3-11H,12-13H2,1-2H3,(H,27,32)(H,28,33)(H,34,35);2*2-10H,11-12H2,1H3,(H,27,32)(H,28,33)(H,34,35);2-11H,12-13H2,1H3,(H,26,31)(H,27,32)(H,33,34).
What are the key properties of 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid?
4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid has a molecular weight of 3975.16 g/mol, XLogP of 24.27, 59 rotatable bonds, 25 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[[3-(difluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]-2-methylbenzoic acid;2-methyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid;2-methyl-4-[[[5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 157289956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).