N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide

C29H18FN9O — CID 136945224

About N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide

N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136945224) has the molecular formula C29H18FN9O and a molecular weight of 527.52 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 136945224
• Molecular Formula: C29H18FN9O
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C29H18FN9O/c30-23-19(17-12-18(14-31-13-17)35-29(40)16-6-2-1-3-7-16)15-34-27-22(23)26(38-39-27)28-36-21-9-11-33-24(25(21)37-28)20-8-4-5-10-32-20/h1-15H,(H,35,40)(H,36,37)(H,34,38,39)
• InChIKey: ABBIBCPJBAKZIB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 138.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136945224) is N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccn6)nccc5[nH]4)c3c2F)c1)c1ccccc1.

What is the InChIKey of N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is ABBIBCPJBAKZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18FN9O/c30-23-19(17-12-18(14-31-13-17)35-29(40)16-6-2-1-3-7-16)15-34-27-22(23)26(38-39-27)28-36-21-9-11-33-24(25(21)37-28)20-8-4-5-10-32-20/h1-15H,(H,35,40)(H,36,37)(H,34,38,39).

What are the key properties of N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 527.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 136945224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).