4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

C29H26F3N7O3 — CID 11330650

About 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide

4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (PubChem CID 11330650) has the molecular formula C29H26F3N7O3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
• PubChem CID: 11330650
• Molecular Formula: C29H26F3N7O3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.20
• IUPAC Name: 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide
• SMILES: O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3cnccc32)CC1
• InChI: InChI=1S/C29H26F3N7O3/c30-29(31,32)17-38-22-9-5-4-8-20(22)24(18-6-2-1-3-7-18)35-25(26(38)40)36-27(41)37-14-11-19(12-15-37)39-23-10-13-33-16-21(23)34-28(39)42/h1-10,13,16,19,25H,11-12,14-15,17H2,(H,34,42)(H,36,41)/t25-/m0/s1
• InChIKey: SOCATQIHRLYPTR-VWLOTQADSA-N
• XLogP: 3.84
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The IUPAC name of 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide (CID 11330650) is 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3cnccc32)CC1.

What is the InChIKey of 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

The InChIKey is SOCATQIHRLYPTR-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c30-29(31,32)17-38-22-9-5-4-8-20(22)24(18-6-2-1-3-7-18)35-25(26(38)40)36-27(41)37-14-11-19(12-15-37)39-23-10-13-33-16-21(23)34-28(39)42/h1-10,13,16,19,25H,11-12,14-15,17H2,(H,34,42)(H,36,41)/t25-/m0/s1.

What are the key properties of 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide?

4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide has a molecular weight of 577.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-oxo-3H-imidazo[4,5-c]pyridin-1-yl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 11330650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).