N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C27H19F4N5O2 — CID 59362530

About N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362530) has the molecular formula C27H19F4N5O2 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 59362530
• Molecular Formula: C27H19F4N5O2
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.15
• IUPAC Name: N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCc1cc(-c2c[nH]c3ncccc23)cc(C(F)F)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C27H19F4N5O2/c28-21-6-5-15(9-22(21)29)14-36-8-2-4-19(27(36)38)26(37)34-12-17-10-16(11-23(35-17)24(30)31)20-13-33-25-18(20)3-1-7-32-25/h1-11,13,24H,12,14H2,(H,32,33)(H,34,37)
• InChIKey: MCBMWAQQLOZQHH-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362530) is N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCc1cc(-c2c[nH]c3ncccc23)cc(C(F)F)n1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is MCBMWAQQLOZQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2/c28-21-6-5-15(9-22(21)29)14-36-8-2-4-19(27(36)38)26(37)34-12-17-10-16(11-23(35-17)24(30)31)20-13-33-25-18(20)3-1-7-32-25/h1-11,13,24H,12,14H2,(H,32,33)(H,34,37).

What are the key properties of N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?

N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 521.47 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(difluoromethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).