N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C20H16F2N4O2 — CID 169058910

About N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 169058910) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• PubChem CID: 169058910
• Molecular Formula: C20H16F2N4O2
• Molecular Weight: 382.37 g/mol
• Exact Mass: 382.12
• IUPAC Name: N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
• SMILES: C[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2cccnc2[nH]1
• InChI: InChI=1S/C20H16F2N4O2/c1-10(14-9-24-19(27)13-8-16(22)15(21)7-12(13)14)26(2)20(28)17-6-11-4-3-5-23-18(11)25-17/h3-10H,1-2H3,(H,23,25)(H,24,27)/t10-/m0/s1
• InChIKey: QHHUHDAFEICXIM-JTQLQIEISA-N
• XLogP: 3.52
• TPSA: 81.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.37
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The IUPAC name of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 169058910) is N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is C[C@@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2cccnc2[nH]1.

What is the InChIKey of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

The InChIKey is QHHUHDAFEICXIM-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-10(14-9-24-19(27)13-8-16(22)15(21)7-12(13)14)26(2)20(28)17-6-11-4-3-5-23-18(11)25-17/h3-10H,1-2H3,(H,23,25)(H,24,27)/t10-/m0/s1.

What are the key properties of N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?

N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 169058910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).