6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

C111H101F8N17O14S3 — CID 172988574

About 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 172988574) has the molecular formula C111H101F8N17O14S3 and a molecular weight of 2145.32 g/mol. Its IUPAC name is 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• PubChem CID: 172988574
• Molecular Formula: C111H101F8N17O14S3
• Molecular Weight: 2145.32 g/mol
• Exact Mass: 2143.67
• IUPAC Name: 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
• SMILES: CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ncc(C(=O)NC)cc3OC)cc2N1C1CCCC1.COc1cc(/C=C2\SC(=O)CC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
• InChI: InChI=1S/C25H21F3N4O3S.C25H22F2N2O3S.C23H30N6O3.C20H12F3NO4S.C18H16N4O/c1-14-2-4-15(5-3-14)16-10-18-19(12-30-25(18)29-11-16)24(33)22-20(27)6-7-21(23(22)28)31-36(34,35)32-9-8-17(26)13-32;1-3-10-33(31,32)14-17-8-9-21(26)22(23(17)27)24(30)20-13-29-25-19(20)11-18(12-28-25)16-6-4-15(2)5-7-16;1-5-16-23(31)28(3)18-13-25-20(11-17(18)29(16)15-8-6-7-9-15)27-21-19(32-4)10-14(12-26-21)22(30)24-2;1-27-17-7-11(8-18-14(25)9-19(26)29-18)2-5-16(17)28-15-4-3-12(10-24)6-13(15)20(21,22)23;1-22-11-16(18(20-22)12-6-8-19-9-7-12)14-2-4-15-13(10-14)3-5-17(15)21-23/h2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13H,3,10,14H2,1-2H3,(H,28,29);10-13,15-16H,5-9H2,1-4H3,(H,24,30)(H,25,26,27);2-8H,9H2,1H3;2,4,6-11,23H,3,5H2,1H3/b;;;18-8-;21-17+/t17-;;16-;;/m1.1../s1
• InChIKey: YBJDEEPKKBDWJH-QIJFNTBJSA-N
• XLogP: 21.44
• TPSA: 414.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.32
LogP ≤ 5	21.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The IUPAC name of 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 172988574) is 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

What is the SMILES notation for 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The canonical SMILES for 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)c1F.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ncc(C(=O)NC)cc3OC)cc2N1C1CCCC1.COc1cc(/C=C2\SC(=O)CC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.Cc1ccc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CC[C@@H](F)C5)c4F)c3c2)cc1.Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.

What is the InChIKey of 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

The InChIKey is YBJDEEPKKBDWJH-QIJFNTBJSA-N. The full InChI is InChI=1S/C25H21F3N4O3S.C25H22F2N2O3S.C23H30N6O3.C20H12F3NO4S.C18H16N4O/c1-14-2-4-15(5-3-14)16-10-18-19(12-30-25(18)29-11-16)24(33)22-20(27)6-7-21(23(22)28)31-36(34,35)32-9-8-17(26)13-32;1-3-10-33(31,32)14-17-8-9-21(26)22(23(17)27)24(30)20-13-29-25-19(20)11-18(12-28-25)16-6-4-15(2)5-7-16;1-5-16-23(31)28(3)18-13-25-20(11-17(18)29(16)15-8-6-7-9-15)27-21-19(32-4)10-14(12-26-21)22(30)24-2;1-27-17-7-11(8-18-14(25)9-19(26)29-18)2-5-16(17)28-15-4-3-12(10-24)6-13(15)20(21,22)23;1-22-11-16(18(20-22)12-6-8-19-9-7-12)14-2-4-15-13(10-14)3-5-17(15)21-23/h2-7,10-12,17,31H,8-9,13H2,1H3,(H,29,30);4-9,11-13H,3,10,14H2,1-2H3,(H,28,29);10-13,15-16H,5-9H2,1-4H3,(H,24,30)(H,25,26,27);2-8H,9H2,1H3;2,4,6-11,23H,3,5H2,1H3/b;;;18-8-;21-17+/t17-;;16-;;/m1.1../s1.

What are the key properties of 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?

6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 2145.32 g/mol, XLogP of 21.44, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methoxy-N-methylpyridine-3-carboxamide;(3R)-N-[2,4-difluoro-3-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluoropyrrolidine-1-sulfonamide;[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;4-[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile;(NE)-N-[5-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 172988574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).