(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate

C139H122ClF5N24O25 — CID 159025513

IUPAC(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(=O)[nH]2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C36H34FN5O6.C34H30FN5O6.C31H26FN7O5.C24H21FN4O5.C14H11ClFN3O3/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29;1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27;1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-12-8-13(2-6-17(12)25)11-26-21(30)19-10-20(29-24(34)28-19)22(31)27-18-7-4-14-9-15(23(32)33)3-5-16(14)18;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-6,9-11,14-17,28-29H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42);2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40);3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,26,30)(H,27,31)(H,32,33)(H,28,29,34);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t28-,29?;26-,27-;23-;18-;/m0000./s1
InChIKeyJUFSBQSFBCBAJH-OMBKAOHASA-N
MW2659.09 g/mol
LogP17.82
Rot. Bonds36

About (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate

(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 159025513) has the molecular formula C139H122ClF5N24O25 and a molecular weight of 2659.09 g/mol. Its IUPAC name is (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Name(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID159025513
Molecular FormulaC139H122ClF5N24O25
Molecular Weight2659.09 g/mol
Exact Mass2656.86
IUPAC Name(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(=O)[nH]2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F
InChIInChI=1S/C36H34FN5O6.C34H30FN5O6.C31H26FN7O5.C24H21FN4O5.C14H11ClFN3O3/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29;1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27;1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-12-8-13(2-6-17(12)25)11-26-21(30)19-10-20(29-24(34)28-19)22(31)27-18-7-4-14-9-15(23(32)33)3-5-16(14)18;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-6,9-11,14-17,28-29H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42);2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40);3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,26,30)(H,27,31)(H,32,33)(H,28,29,34);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t28-,29?;26-,27-;23-;18-;/m0000./s1
InChIKeyJUFSBQSFBCBAJH-OMBKAOHASA-N
XLogP17.82
TPSA702.87 Ų
H-Bond Donors16
H-Bond Acceptors35
Rotatable Bonds36
Heavy Atoms194
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002659.09
LogP ≤ 517.82
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate (CID 159025513) is (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)CCC2Nc1nc(C(=O)NCc2ccc(F)c(C)c2)cc(C(=O)N[C@H]2CCc3cc(C(=O)OC)ccc32)n1.COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc(On2nnc3ccccc32)n1.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(=O)[nH]2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(C(=O)O)ccc43)nc(N[C@H]3CCc4cc(C(=O)O)ccc43)n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)nc(Cl)n2)ccc1F.
What is the InChIKey of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is JUFSBQSFBCBAJH-OMBKAOHASA-N. The full InChI is InChI=1S/C36H34FN5O6.C34H30FN5O6.C31H26FN7O5.C24H21FN4O5.C14H11ClFN3O3/c1-19-14-20(4-11-27(19)37)18-38-32(43)30-17-31(33(44)39-28-12-7-21-15-23(34(45)47-2)5-9-25(21)28)42-36(41-30)40-29-13-8-22-16-24(35(46)48-3)6-10-26(22)29;1-17-12-18(2-9-25(17)35)16-36-30(41)28-15-29(31(42)37-26-10-5-19-13-21(32(43)44)3-7-23(19)26)40-34(39-28)38-27-11-6-20-14-22(33(45)46)4-8-24(20)27;1-17-13-18(7-11-22(17)32)16-33-28(40)25-15-26(36-31(35-25)44-39-27-6-4-3-5-24(27)37-38-39)29(41)34-23-12-9-19-14-20(30(42)43-2)8-10-21(19)23;1-12-8-13(2-6-17(12)25)11-26-21(30)19-10-20(29-24(34)28-19)22(31)27-18-7-4-14-9-15(23(32)33)3-5-16(14)18;1-7-4-8(2-3-9(7)16)6-17-12(20)10-5-11(13(21)22)19-14(15)18-10/h4-6,9-11,14-17,28-29H,7-8,12-13,18H2,1-3H3,(H,38,43)(H,39,44)(H,40,41,42);2-4,7-9,12-15,26-27H,5-6,10-11,16H2,1H3,(H,36,41)(H,37,42)(H,43,44)(H,45,46)(H,38,39,40);3-8,10-11,13-15,23H,9,12,16H2,1-2H3,(H,33,40)(H,34,41);2-3,5-6,8-10,18H,4,7,11H2,1H3,(H,26,30)(H,27,31)(H,32,33)(H,28,29,34);2-5H,6H2,1H3,(H,17,20)(H,21,22)/t28-,29?;26-,27-;23-;18-;/m0000./s1.
What are the key properties of (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate?
(1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 2659.09 g/mol, XLogP of 17.82, 36 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;2-chloro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-oxo-1H-pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;methyl (1S)-1-[[2-(benzotriazol-1-yloxy)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate;methyl 1-[[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidin-2-yl]amino]-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 159025513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).