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

C31H27FN8O2 — CID 137109498

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137109498) 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[4,3-b]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[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• PubChem CID: 137109498
• 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[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
• SMILES: O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3n2)c1
• InChI: InChI=1S/C31H27FN8O2/c32-20-11-18(13-22(41)14-20)23-2-1-3-25-28(23)38-31(37-25)30-29-26(39-40-30)5-4-24(36-29)19-12-21(16-34-15-19)35-27(42)10-17-6-8-33-9-7-17/h1-5,11-17,33,41H,6-10H2,(H,35,42)(H,37,38)(H,39,40)
• InChIKey: BNGMILUJMGFKQC-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[4,3-b]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[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137109498) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]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[4,3-b]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[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)c3n2)c1.

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

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]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[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137109498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).