N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide

C26H23ClF3N5O2 — CID 91972009

About N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide

N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (PubChem CID 91972009) has the molecular formula C26H23ClF3N5O2 and a molecular weight of 529.95 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
• PubChem CID: 91972009
• Molecular Formula: C26H23ClF3N5O2
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide
• SMILES: Cn1c(-c2cccc(Cl)c2)cc2nc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
• InChI: InChI=1S/C26H23ClF3N5O2/c1-26(2,30)25(37)32-13-14-9-17(22(23(28)29)31-12-14)24(36)34-21-8-7-19-18(33-21)11-20(35(19)3)15-5-4-6-16(27)10-15/h4-12,23H,13H2,1-3H3,(H,32,37)(H,33,34,36)
• InChIKey: LLPHHKCEDFDGAM-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide (CID 91972009) is N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is Cn1c(-c2cccc(Cl)c2)cc2nc(NC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.

What is the InChIKey of N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?

The InChIKey is LLPHHKCEDFDGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O2/c1-26(2,30)25(37)32-13-14-9-17(22(23(28)29)31-12-14)24(36)34-21-8-7-19-18(33-21)11-20(35(19)3)15-5-4-6-16(27)10-15/h4-12,23H,13H2,1-3H3,(H,32,37)(H,33,34,36).

What are the key properties of N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide?

N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide has a molecular weight of 529.95 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-5-yl]-2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 91972009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).