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

C26H20F4N6O4 — CID 67541914

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

1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid (PubChem CID 67541914) has the molecular formula C26H20F4N6O4 and a molecular weight of 556.48 g/mol. Its IUPAC name is 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid
• PubChem CID: 67541914
• Molecular Formula: C26H20F4N6O4
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.15
• IUPAC Name: 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid
• SMILES: NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1n1ccc2ncc(C(=O)O)cc21
• InChI: InChI=1S/C26H20F4N6O4/c27-14-1-4-18(17(8-14)26(28,29)30)35-16-3-2-15(32-12-16)11-34-24(40)25(23(31)39)9-21(25)36-6-5-19-20(36)7-13(10-33-19)22(37)38/h1-8,10,12,21,35H,9,11H2,(H2,31,39)(H,34,40)(H,37,38)
• InChIKey: PTCVGAHLIBCMDE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 152.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]pyrrolo[3,2-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid (CID 67541914) is 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-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]pyrrolo[3,2-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid is NC(=O)C1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cn2)CC1n1ccc2ncc(C(=O)O)cc21.

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

The InChIKey is PTCVGAHLIBCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O4/c27-14-1-4-18(17(8-14)26(28,29)30)35-16-3-2-15(32-12-16)11-34-24(40)25(23(31)39)9-21(25)36-6-5-19-20(36)7-13(10-33-19)22(37)38/h1-8,10,12,21,35H,9,11H2,(H2,31,39)(H,34,40)(H,37,38).

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

1-[2-carbamoyl-2-[[5-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyrrolo[3,2-b]pyridine-6-carboxylic acid has a molecular weight of 556.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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]pyrrolo[3,2-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 67541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).