N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide

C31H25FN8O2 — CID 176699024

About N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 176699024) has the molecular formula C31H25FN8O2 and a molecular weight of 560.59 g/mol. Its IUPAC name is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 176699024
• Molecular Formula: C31H25FN8O2
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.21
• IUPAC Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)cc1F
• InChI: InChI=1S/C31H25FN8O2/c1-42-26-11-6-19(17-23(26)32)31(41)37-24-9-5-18-16-20(7-8-21(18)24)40-29(22-4-2-13-34-28(22)33)36-25-10-12-27(38-30(25)40)39-15-3-14-35-39/h2-4,6-8,10-17,24H,5,9H2,1H3,(H2,33,34)(H,37,41)/t24-/m0/s1
• InChIKey: XHQWLAIAYSJEJO-DEOSSOPVSA-N
• XLogP: 4.82
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide (CID 176699024) is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-n6cccn6)nc54)ccc32)cc1F.

What is the InChIKey of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is XHQWLAIAYSJEJO-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H25FN8O2/c1-42-26-11-6-19(17-23(26)32)31(41)37-24-9-5-18-16-20(7-8-21(18)24)40-29(22-4-2-13-34-28(22)33)36-25-10-12-27(38-30(25)40)39-15-3-14-35-39/h2-4,6-8,10-17,24H,5,9H2,1H3,(H2,33,34)(H,37,41)/t24-/m0/s1.

What are the key properties of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide?

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 560.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 176699024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).