N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C29H31FN8O3 — CID 170634899

About N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634899) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170634899
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cn1cc(-c2cc3cc(C(=O)Nc4cc(C(=O)NCCN5CCN6C(=O)CCCC6C5)ccc4F)cnc3[nH]2)cn1
• InChI: InChI=1S/C29H31FN8O3/c1-36-16-21(15-33-36)24-13-19-11-20(14-32-27(19)34-24)29(41)35-25-12-18(5-6-23(25)30)28(40)31-7-8-37-9-10-38-22(17-37)3-2-4-26(38)39/h5-6,11-16,22H,2-4,7-10,17H2,1H3,(H,31,40)(H,32,34)(H,35,41)
• InChIKey: DQXKYJGOCOLHDW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 128.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634899) is N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cn1cc(-c2cc3cc(C(=O)Nc4cc(C(=O)NCCN5CCN6C(=O)CCCC6C5)ccc4F)cnc3[nH]2)cn1.

What is the InChIKey of N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is DQXKYJGOCOLHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-36-16-21(15-33-36)24-13-19-11-20(14-32-27(19)34-24)29(41)35-25-12-18(5-6-23(25)30)28(40)31-7-8-37-9-10-38-22(17-37)3-2-4-26(38)39/h5-6,11-16,22H,2-4,7-10,17H2,1H3,(H,31,40)(H,32,34)(H,35,41).

What are the key properties of N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[2-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)ethylcarbamoyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).