CID 161503759

C182H135ClF28N40O28S8 — CID 161503759

IUPAC7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1=C(C=CC(=C1)CNC(=O)C2=NC3=C(C=NN3C(=C2)C(=O)NCC4=CC=C(S4)C(=O)C)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)C(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)Cl
InChIInChI=1S/C23H16F5N5O4S.C23H16F5N5O3S.2C23H17F4N5O4S.C23H18F3N5O4S.C23H19F2N5O3S.C22H16ClF2N5O3S.C22H16F3N5O3S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28;1-11(34)19-5-3-13(37-19)9-30-22(36)18-7-17(32-20-16(25)10-31-33(18)20)21(35)29-8-12-2-4-15(24)14(6-12)23(26,27)28;1-11(33)19-5-3-13(37-19)9-29-22(35)17-7-16(31-20-15(25)10-30-32(17)20)21(34)28-8-12-2-4-14(24)18(6-12)36-23(26)27;1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27;1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26;1-12-7-14(3-5-16(12)24)9-26-22(32)18-8-19(30-21(29-18)17(25)11-28-30)23(33)27-10-15-4-6-20(34-15)13(2)31;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-15(24)14(23)6-12;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-14(23)15(24)6-12/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10,23H,8-9H2,1H3,(H,28,34)(H,29,35);2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35);2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34);3-8,11H,9-10H2,1-2H3,(H,26,32)(H,27,33);2*2-7,10H,8-9H2,1H3,(H,26,32)(H,27,33)
InChIKeyWHEDSXNJFRXYKK-UHFFFAOYSA-N
MW4154.00 g/mol
LogP—
Rot. Bonds62

About CID 161503759

CID 161503759 (PubChem CID 161503759) has the molecular formula C182H135ClF28N40O28S8 and a molecular weight of 4154.00 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound NameCID 161503759
PubChem CID161503759
Molecular FormulaC182H135ClF28N40O28S8
Molecular Weight4154.00 g/mol
Exact Mass4151.74
IUPAC Name7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC1=C(C=CC(=C1)CNC(=O)C2=NC3=C(C=NN3C(=C2)C(=O)NCC4=CC=C(S4)C(=O)C)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)C(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)Cl
InChIInChI=1S/C23H16F5N5O4S.C23H16F5N5O3S.2C23H17F4N5O4S.C23H18F3N5O4S.C23H19F2N5O3S.C22H16ClF2N5O3S.C22H16F3N5O3S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28;1-11(34)19-5-3-13(37-19)9-30-22(36)18-7-17(32-20-16(25)10-31-33(18)20)21(35)29-8-12-2-4-15(24)14(6-12)23(26,27)28;1-11(33)19-5-3-13(37-19)9-29-22(35)17-7-16(31-20-15(25)10-30-32(17)20)21(34)28-8-12-2-4-14(24)18(6-12)36-23(26)27;1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27;1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26;1-12-7-14(3-5-16(12)24)9-26-22(32)18-8-19(30-21(29-18)17(25)11-28-30)23(33)27-10-15-4-6-20(34-15)13(2)31;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-15(24)14(23)6-12;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-14(23)15(24)6-12/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10,23H,8-9H2,1H3,(H,28,34)(H,29,35);2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35);2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34);3-8,11H,9-10H2,1-2H3,(H,26,32)(H,27,33);2*2-7,10H,8-9H2,1H3,(H,26,32)(H,27,33)
InChIKeyWHEDSXNJFRXYKK-UHFFFAOYSA-N
XLogP—
TPSA1110.00 Ų
H-Bond Donors16
H-Bond Acceptors80
Rotatable Bonds62
Heavy Atoms287
Complexity6600

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004154.00
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1080

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Frequently Asked Questions

What is the IUPAC name of CID 161503759?
The IUPAC name of CID 161503759 (CID 161503759) is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[(3,4-difluorophenyl)methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for CID 161503759?
The canonical SMILES for CID 161503759 is CC1=C(C=CC(=C1)CNC(=O)C2=NC3=C(C=NN3C(=C2)C(=O)NCC4=CC=C(S4)C(=O)C)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=CC=C4)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)C(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)OC(F)(F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)F.CC(=O)C1=CC=C(S1)CNC(=O)C2=CC(=NC3=C(C=NN23)F)C(=O)NCC4=CC(=C(C=C4)F)Cl.
What is the InChIKey of CID 161503759?
The InChIKey is WHEDSXNJFRXYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O4S.C23H16F5N5O3S.2C23H17F4N5O4S.C23H18F3N5O4S.C23H19F2N5O3S.C22H16ClF2N5O3S.C22H16F3N5O3S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28;1-11(34)19-5-3-13(37-19)9-30-22(36)18-7-17(32-20-16(25)10-31-33(18)20)21(35)29-8-12-2-4-15(24)14(6-12)23(26,27)28;1-11(33)19-5-3-13(37-19)9-29-22(35)17-7-16(31-20-15(25)10-30-32(17)20)21(34)28-8-12-2-4-14(24)18(6-12)36-23(26)27;1-12(33)19-6-5-15(37-19)10-29-22(35)18-8-17(31-20-16(24)11-30-32(18)20)21(34)28-9-13-3-2-4-14(7-13)36-23(25,26)27;1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26;1-12-7-14(3-5-16(12)24)9-26-22(32)18-8-19(30-21(29-18)17(25)11-28-30)23(33)27-10-15-4-6-20(34-15)13(2)31;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-15(24)14(23)6-12;1-11(31)19-5-3-13(34-19)9-27-22(33)18-7-17(29-20-16(25)10-28-30(18)20)21(32)26-8-12-2-4-14(23)15(24)6-12/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36);2-7,10,23H,8-9H2,1H3,(H,28,34)(H,29,35);2-8,11H,9-10H2,1H3,(H,28,34)(H,29,35);2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34);3-8,11H,9-10H2,1-2H3,(H,26,32)(H,27,33);2*2-7,10H,8-9H2,1H3,(H,26,32)(H,27,33).
What are the key properties of CID 161503759?
CID 161503759 has a molecular weight of 4154.00 g/mol, XLogP of not available, 62 rotatable bonds, 16 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161503759 is sourced from PubChem (CID 161503759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).