4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C177H208Cl5F8N17O27S3 — CID 161306816

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.CCO[C@H]1[C@H](N2CCCCC2)CN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1COC1CCC(C(=O)O)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C37H46ClFN4O6.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O5S.C34H38ClF2N3O5S/c1-3-48-35-32(42-15-7-4-8-16-42)21-43(33(35)22-49-25-13-11-23(12-14-25)37(46)47)34(44)18-24-17-28(38)30(19-29(24)39)40-36(45)27-20-41(2)31-10-6-5-9-26(27)31;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-21-10-12-39(13-11-21)24-16-25(19-45-26-8-6-22(7-9-26)35(43)44)40(18-24)33(41)15-23-14-29(36)31(17-30(23)37)38-34(42)28-20-46-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h5-6,9-10,17,19-20,23,25,32-33,35H,3-4,7-8,11-16,18,21-22H2,1-2H3,(H,40,45)(H,46,47);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-22,24-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t23?,25?,32-,33-,35+;23?,25-,26-,27?;21?,23-,24-,25?;22?,24-,25-,26?;20?,23-,24-,25?/m10000/s1
InChIKeyVIIYZVUNYBXCBI-FNOVVFAXSA-N
MW3431.15 g/mol
LogP31.90
Rot. Bonds49

About 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 161306816) has the molecular formula C177H208Cl5F8N17O27S3 and a molecular weight of 3431.15 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID161306816
Molecular FormulaC177H208Cl5F8N17O27S3
Molecular Weight3431.15 g/mol
Exact Mass3426.29
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.CCO[C@H]1[C@H](N2CCCCC2)CN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1COC1CCC(C(=O)O)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C37H46ClFN4O6.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O5S.C34H38ClF2N3O5S/c1-3-48-35-32(42-15-7-4-8-16-42)21-43(33(35)22-49-25-13-11-23(12-14-25)37(46)47)34(44)18-24-17-28(38)30(19-29(24)39)40-36(45)27-20-41(2)31-10-6-5-9-26(27)31;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-21-10-12-39(13-11-21)24-16-25(19-45-26-8-6-22(7-9-26)35(43)44)40(18-24)33(41)15-23-14-29(36)31(17-30(23)37)38-34(42)28-20-46-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h5-6,9-10,17,19-20,23,25,32-33,35H,3-4,7-8,11-16,18,21-22H2,1-2H3,(H,40,45)(H,46,47);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-22,24-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t23?,25?,32-,33-,35+;23?,25-,26-,27?;21?,23-,24-,25?;22?,24-,25-,26?;20?,23-,24-,25?/m10000/s1
InChIKeyVIIYZVUNYBXCBI-FNOVVFAXSA-N
XLogP31.90
TPSA524.22 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds49
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003431.15
LogP ≤ 531.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 161306816) is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.CCO[C@H]1[C@H](N2CCCCC2)CN(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2F)[C@@H]1COC1CCC(C(=O)O)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is VIIYZVUNYBXCBI-FNOVVFAXSA-N. The full InChI is InChI=1S/C37H46ClFN4O6.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O5S.C34H38ClF2N3O5S/c1-3-48-35-32(42-15-7-4-8-16-42)21-43(33(35)22-49-25-13-11-23(12-14-25)37(46)47)34(44)18-24-17-28(38)30(19-29(24)39)40-36(45)27-20-41(2)31-10-6-5-9-26(27)31;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-21-10-12-39(13-11-21)24-16-25(19-45-26-8-6-22(7-9-26)35(43)44)40(18-24)33(41)15-23-14-29(36)31(17-30(23)37)38-34(42)28-20-46-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h5-6,9-10,17,19-20,23,25,32-33,35H,3-4,7-8,11-16,18,21-22H2,1-2H3,(H,40,45)(H,46,47);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-22,24-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t23?,25?,32-,33-,35+;23?,25-,26-,27?;21?,23-,24-,25?;22?,24-,25-,26?;20?,23-,24-,25?/m10000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3431.15 g/mol, XLogP of 31.90, 49 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methylpiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2R,3S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-3-ethoxy-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161306816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).