1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid

C25H21F4N7O4 — CID 67543776

About 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid

1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 67543776) has the molecular formula C25H21F4N7O4 and a molecular weight of 559.48 g/mol. Its IUPAC name is 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid
• PubChem CID: 67543776
• Molecular Formula: C25H21F4N7O4
• Molecular Weight: 559.48 g/mol
• Exact Mass: 559.16
• IUPAC Name: 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid
• SMILES: NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1N1CNc2ncc(C(=O)O)cc21
• InChI: InChI=1S/C25H21F4N7O4/c26-13-1-4-17(16(6-13)25(27,28)29)35-15-3-2-14(31-10-15)9-33-23(40)24(22(30)39)7-19(24)36-11-34-20-18(36)5-12(8-32-20)21(37)38/h1-6,8,10,19,35H,7,9,11H2,(H2,30,39)(H,32,34)(H,33,40)(H,37,38)
• InChIKey: ICNDMPXIVSRUHM-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 162.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.48
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid (CID 67543776) is 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid is NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1N1CNc2ncc(C(=O)O)cc21.

What is the InChIKey of 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?

The InChIKey is ICNDMPXIVSRUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N7O4/c26-13-1-4-17(16(6-13)25(27,28)29)35-15-3-2-14(31-10-15)9-33-23(40)24(22(30)39)7-19(24)36-11-34-20-18(36)5-12(8-32-20)21(37)38/h1-6,8,10,19,35H,7,9,11H2,(H2,30,39)(H,32,34)(H,33,40)(H,37,38).

What are the key properties of 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?

1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 559.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 67543776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).