(4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate

C128H136Cl3F4N17O15 — CID 158533321

About (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate

(4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate (PubChem CID 158533321) has the molecular formula C128H136Cl3F4N17O15 and a molecular weight of 2334.95 g/mol. Its IUPAC name is (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate
• PubChem CID: 158533321
• Molecular Formula: C128H136Cl3F4N17O15
• Molecular Weight: 2334.95 g/mol
• Exact Mass: 2331.94
• IUPAC Name: (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate
• SMILES: CC(C)(O)[C@@H](NC(=O)Cc1cc2c(cn1)C(N1CCC(F)(F)CC1)=NC2)c1ccccc1.CC1=NCc2cc(CC(=O)C[C@H](C)c3cccc(Cl)c3)ncc21.CC[C@@H](CC(=O)Cc1cc2c(cn1)C(C)=NC2)c1ccc(Cl)cc1.COC(=O)NC1=NCc2cc(CC(=O)C[C@@H](c3ccccc3)C3(O)CCCC3)ncc21.COC(=O)NC1=NCc2cc(CC(=O)C[C@H](C)c3cccc(Cl)c3)ncc21.COC(=O)NC1=NCc2cc(CC(=O)C[C@H](COC(F)F)c3ccccc3)ncc21
• InChI: InChI=1S/C24H28F2N4O2.C24H27N3O4.C21H21F2N3O4.C20H20ClN3O3.C20H21ClN2O.C19H19ClN2O/c1-23(2,32)21(16-6-4-3-5-7-16)29-20(31)13-18-12-17-14-28-22(19(17)15-27-18)30-10-8-24(25,26)9-11-30;1-31-23(29)27-22-20-15-25-18(11-17(20)14-26-22)12-19(28)13-21(16-7-3-2-4-8-16)24(30)9-5-6-10-24;1-29-21(28)26-19-18-11-24-16(7-14(18)10-25-19)9-17(27)8-15(12-30-20(22)23)13-5-3-2-4-6-13;1-12(13-4-3-5-15(21)7-13)6-17(25)9-16-8-14-10-23-19(18(14)11-22-16)24-20(26)27-2;1-3-14(15-4-6-17(21)7-5-15)9-19(24)10-18-8-16-11-22-13(2)20(16)12-23-18;1-12(14-4-3-5-16(20)7-14)6-18(23)9-17-8-15-10-21-13(2)19(15)11-22-17/h3-7,12,15,21,32H,8-11,13-14H2,1-2H3,(H,29,31);2-4,7-8,11,15,21,30H,5-6,9-10,12-14H2,1H3,(H,26,27,29);2-7,11,15,20H,8-10,12H2,1H3,(H,25,26,28);3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,23,24,26);4-8,12,14H,3,9-11H2,1-2H3;3-5,7-8,11-12H,6,9-10H2,1-2H3/t2*21-;15-;12-;14-;12-/m001000/s1
• InChIKey: HNQJNUUSPSHPIL-FZBLYHMWSA-N
• XLogP: 22.53
• TPSA: 433.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2334.95
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate?

The IUPAC name of (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate (CID 158533321) is (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate.

What is the SMILES notation for (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate?

The canonical SMILES for (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate is CC(C)(O)[C@@H](NC(=O)Cc1cc2c(cn1)C(N1CCC(F)(F)CC1)=NC2)c1ccccc1.CC1=NCc2cc(CC(=O)C[C@H](C)c3cccc(Cl)c3)ncc21.CC[C@@H](CC(=O)Cc1cc2c(cn1)C(C)=NC2)c1ccc(Cl)cc1.COC(=O)NC1=NCc2cc(CC(=O)C[C@@H](c3ccccc3)C3(O)CCCC3)ncc21.COC(=O)NC1=NCc2cc(CC(=O)C[C@H](C)c3cccc(Cl)c3)ncc21.COC(=O)NC1=NCc2cc(CC(=O)C[C@H](COC(F)F)c3ccccc3)ncc21.

What is the InChIKey of (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate?

The InChIKey is HNQJNUUSPSHPIL-FZBLYHMWSA-N. The full InChI is InChI=1S/C24H28F2N4O2.C24H27N3O4.C21H21F2N3O4.C20H20ClN3O3.C20H21ClN2O.C19H19ClN2O/c1-23(2,32)21(16-6-4-3-5-7-16)29-20(31)13-18-12-17-14-28-22(19(17)15-27-18)30-10-8-24(25,26)9-11-30;1-31-23(29)27-22-20-15-25-18(11-17(20)14-26-22)12-19(28)13-21(16-7-3-2-4-8-16)24(30)9-5-6-10-24;1-29-21(28)26-19-18-11-24-16(7-14(18)10-25-19)9-17(27)8-15(12-30-20(22)23)13-5-3-2-4-6-13;1-12(13-4-3-5-15(21)7-13)6-17(25)9-16-8-14-10-23-19(18(14)11-22-16)24-20(26)27-2;1-3-14(15-4-6-17(21)7-5-15)9-19(24)10-18-8-16-11-22-13(2)20(16)12-23-18;1-12(14-4-3-5-16(20)7-14)6-18(23)9-17-8-15-10-21-13(2)19(15)11-22-17/h3-7,12,15,21,32H,8-11,13-14H2,1-2H3,(H,29,31);2-4,7-8,11,15,21,30H,5-6,9-10,12-14H2,1H3,(H,26,27,29);2-7,11,15,20H,8-10,12H2,1H3,(H,25,26,28);3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,23,24,26);4-8,12,14H,3,9-11H2,1-2H3;3-5,7-8,11-12H,6,9-10H2,1-2H3/t2*21-;15-;12-;14-;12-/m001000/s1.

What are the key properties of (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate?

(4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate has a molecular weight of 2334.95 g/mol, XLogP of 22.53, 35 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(4-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)hexan-2-one;(4S)-4-(3-chlorophenyl)-1-(3-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one;2-[3-(4,4-difluoropiperidin-1-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]acetamide;methyl N-[6-[(4S)-4-(3-chlorophenyl)-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-5-(difluoromethoxy)-2-oxo-4-phenylpentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate;methyl N-[6-[(4S)-4-(1-hydroxycyclopentyl)-2-oxo-4-phenylbutyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 158533321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).