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

C28H17FN8OS — CID 136945311

About N-[5-[4-fluoro-3-(4-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 136945311) has the molecular formula C28H17FN8OS and a molecular weight of 532.56 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(4-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 136945311
• Molecular Formula: C28H17FN8OS
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.12
• IUPAC Name: N-[5-[4-fluoro-3-(4-thiophen-3-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(-c6ccsc6)nccc5[nH]4)c3c2F)c1)c1ccccc1
• InChI: InChI=1S/C28H17FN8OS/c29-22-19(17-10-18(12-30-11-17)33-28(38)15-4-2-1-3-5-15)13-32-26-21(22)25(36-37-26)27-34-20-6-8-31-23(24(20)35-27)16-7-9-39-14-16/h1-14H,(H,33,38)(H,34,35)(H,32,36,37)
• InChIKey: YEQRQFHXRNAZKC-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	6.08
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-thiophen-3-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-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 136945311) is N-[5-[4-fluoro-3-(4-thiophen-3-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-thiophen-3-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-thiophen-3-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(-c6ccsc6)nccc5[nH]4)c3c2F)c1)c1ccccc1.

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

The InChIKey is YEQRQFHXRNAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17FN8OS/c29-22-19(17-10-18(12-30-11-17)33-28(38)15-4-2-1-3-5-15)13-32-26-21(22)25(36-37-26)27-34-20-6-8-31-23(24(20)35-27)16-7-9-39-14-16/h1-14H,(H,33,38)(H,34,35)(H,32,36,37).

What are the key properties of N-[5-[4-fluoro-3-(4-thiophen-3-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-thiophen-3-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 532.56 g/mol, XLogP of 6.08, 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-thiophen-3-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 136945311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).