1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate

C57H46F4N10O7S2 — CID 161078081

About 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate (PubChem CID 161078081) has the molecular formula C57H46F4N10O7S2 and a molecular weight of 1123.18 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate
• PubChem CID: 161078081
• Molecular Formula: C57H46F4N10O7S2
• Molecular Weight: 1123.18 g/mol
• Exact Mass: 1122.29
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate
• SMILES: C=CCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(C2=CCc3ncccc32)cs1.CNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
• InChI: InChI=1S/C30H24F2N4O4S.C27H22F2N6O3S/c1-2-13-40-27(37)15-25(29-35-26(17-41-29)20-8-10-24-19(20)5-3-11-33-24)34-28(38)21-6-4-12-36(30(21)39)16-18-7-9-22(31)23(32)14-18;1-30-23(36)11-21(26-34-22(14-39-26)18-12-32-24-16(18)4-2-8-31-24)33-25(37)17-5-3-9-35(27(17)38)13-15-6-7-19(28)20(29)10-15/h2-9,11-12,14,17,25H,1,10,13,15-16H2,(H,34,38);2-10,12,14,21H,11,13H2,1H3,(H,30,36)(H,31,32)(H,33,37)/t25-;21-/m11/s1
• InChIKey: UFNXPERYGWUMSQ-JYDNWFKWSA-N
• XLogP: 8.39
• TPSA: 224.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.18
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate (CID 161078081) is 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate is C=CCOC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(C2=CCc3ncccc32)cs1.CNC(=O)C[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate?

The InChIKey is UFNXPERYGWUMSQ-JYDNWFKWSA-N. The full InChI is InChI=1S/C30H24F2N4O4S.C27H22F2N6O3S/c1-2-13-40-27(37)15-25(29-35-26(17-41-29)20-8-10-24-19(20)5-3-11-33-24)34-28(38)21-6-4-12-36(30(21)39)16-18-7-9-22(31)23(32)14-18;1-30-23(36)11-21(26-34-22(14-39-26)18-12-32-24-16(18)4-2-8-31-24)33-25(37)17-5-3-9-35(27(17)38)13-15-6-7-19(28)20(29)10-15/h2-9,11-12,14,17,25H,1,10,13,15-16H2,(H,34,38);2-10,12,14,21H,11,13H2,1H3,(H,30,36)(H,31,32)(H,33,37)/t25-;21-/m11/s1.

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate?

1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate has a molecular weight of 1123.18 g/mol, XLogP of 8.39, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[(1R)-3-(methylamino)-3-oxo-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]propyl]-2-oxopyridine-3-carboxamide;prop-2-enyl (3R)-3-[4-(7H-cyclopenta[b]pyridin-5-yl)-1,3-thiazol-2-yl]-3-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 161078081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).