N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C31H27FN8O2 — CID 136943313

About N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 136943313) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• PubChem CID: 136943313
• Molecular Formula: C31H27FN8O2
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• SMILES: O=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H27FN8O2/c32-20-9-18(11-22(41)12-20)23-2-1-3-25-29(23)38-31(37-25)30-24-13-26(35-16-27(24)39-40-30)19-10-21(15-34-14-19)36-28(42)8-17-4-6-33-7-5-17/h1-3,9-17,33,41H,4-8H2,(H,36,42)(H,37,38)(H,39,40)
• InChIKey: KLTOZLYNJOYISI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 144.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 136943313) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

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

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is KLTOZLYNJOYISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c32-20-9-18(11-22(41)12-20)23-2-1-3-25-29(23)38-31(37-25)30-24-13-26(35-16-27(24)39-40-30)19-10-21(15-34-14-19)36-28(42)8-17-4-6-33-7-5-17/h1-3,9-17,33,41H,4-8H2,(H,36,42)(H,37,38)(H,39,40).

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 562.61 g/mol, XLogP of 5.40, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 136943313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).