1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

C24H17F4N5O — CID 66845888

About 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide

1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 66845888) has the molecular formula C24H17F4N5O and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 66845888
• Molecular Formula: C24H17F4N5O
• Molecular Weight: 467.43 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: Cn1ccc2cc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)cnc21
• InChI: InChI=1S/C24H17F4N5O/c1-32-6-5-15-9-19(12-30-21(15)32)31-23(34)20-10-16-8-17(24(26,27)28)11-29-22(16)33(20)13-14-3-2-4-18(25)7-14/h2-12H,13H2,1H3,(H,31,34)
• InChIKey: MFQKZHKBMACIGI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.43
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide (CID 66845888) is 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is Cn1ccc2cc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)cnc21.

What is the InChIKey of 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is MFQKZHKBMACIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O/c1-32-6-5-15-9-19(12-30-21(15)32)31-23(34)20-10-16-8-17(24(26,27)28)11-29-22(16)33(20)13-14-3-2-4-18(25)7-14/h2-12H,13H2,1H3,(H,31,34).

What are the key properties of 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide?

1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 467.43 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]-N-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 66845888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).