Question 1

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-phenoxypiperidin-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?

Accepted Answer

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-phenoxypiperidin-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 (CID 158520288) 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-phenoxypiperidin-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.

Question 2

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-phenoxypiperidin-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?

Accepted Answer

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-phenoxypiperidin-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 is 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.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(Oc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.

Question 3

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-phenoxypiperidin-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?

Accepted Answer

The InChIKey is HMDCVIXLUFBMLY-SKZWESFKSA-N. The full InChI is InChI=1S/C40H43ClFN3O6S.C36H43ClFN3O6S.C35H40ClF3N4O5.C34H38ClF2N3O5S/c41-34-18-26(35(42)21-36(34)43-39(47)33-24-52-37-9-5-4-8-32(33)37)19-38(46)45-22-27(20-28(45)23-50-29-12-10-25(11-13-29)40(48)49)44-16-14-31(15-17-44)51-30-6-2-1-3-7-30;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;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/h1-9,18,21,24-25,27-29,31H,10-17,19-20,22-23H2,(H,43,47)(H,48,49);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);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t25?,27-,28-,29?;23?,25-,26-,27?;21?,23-,24-,25?;20?,23-,24-,25?/m0000/s1.

Question 4

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-phenoxypiperidin-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?

Accepted Answer

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-phenoxypiperidin-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 has a molecular weight of 2811.97 g/mol, XLogP of 26.82, 40 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

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-phenoxypiperidin-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 is sourced from PubChem (CID 158520288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	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-phenoxypiperidin-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
PubChem CID	158520288
Molecular Formula	C145H164Cl4F7N13O22S3
Molecular Weight	2811.97 g/mol
Exact Mass	2807.99
IUPAC Name	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-phenoxypiperidin-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
SMILES	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.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(Oc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChI	InChI=1S/C40H43ClFN3O6S.C36H43ClFN3O6S.C35H40ClF3N4O5.C34H38ClF2N3O5S/c41-34-18-26(35(42)21-36(34)43-39(47)33-24-52-37-9-5-4-8-32(33)37)19-38(46)45-22-27(20-28(45)23-50-29-12-10-25(11-13-29)40(48)49)44-16-14-31(15-17-44)51-30-6-2-1-3-7-30;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;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/h1-9,18,21,24-25,27-29,31H,10-17,19-20,22-23H2,(H,43,47)(H,48,49);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);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t25?,27-,28-,29?;23?,25-,26-,27?;21?,23-,24-,25?;20?,23-,24-,25?/m0000/s1
InChIKey	HMDCVIXLUFBMLY-SKZWESFKSA-N
XLogP	26.82
TPSA	420.11 Å²
H-Bond Donors	8
H-Bond Acceptors	26
Rotatable Bonds	40
Heavy Atoms	194
Complexity	—

Rule	Value
MW ≤ 500	2811.97
LogP ≤ 5	26.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Molecular Properties

Lipinski Rule of Five

Related Compounds

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