N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C31H21FN8O2 — CID 136947518

About N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136947518) has the molecular formula C31H21FN8O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 136947518
• Molecular Formula: C31H21FN8O2
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.18
• IUPAC Name: N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H21FN8O2/c32-20-7-18(9-22(41)10-20)24-14-34-15-27-29(24)38-31(37-27)30-23-11-25(35-16-26(23)39-40-30)19-8-21(13-33-12-19)36-28(42)6-17-4-2-1-3-5-17/h1-5,7-16,41H,6H2,(H,36,42)(H,37,38)(H,39,40)
• InChIKey: SBMRFPCIWNAFIJ-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 145.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136947518) is N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?

The InChIKey is SBMRFPCIWNAFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN8O2/c32-20-7-18(9-22(41)10-20)24-14-34-15-27-29(24)38-31(37-27)30-23-11-25(35-16-26(23)39-40-30)19-8-21(13-33-12-19)36-28(42)6-17-4-2-1-3-5-17/h1-5,7-16,41H,6H2,(H,36,42)(H,37,38)(H,39,40).

What are the key properties of N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?

N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 556.56 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[7-(3-fluoro-5-hydroxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136947518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).