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

C31H27FN6O2 — CID 137369443

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137369443) has the molecular formula C31H27FN6O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137369443
• Molecular Formula: C31H27FN6O2
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C31H27FN6O2/c1-31(2,3)13-29(40)35-20-8-18(14-33-15-20)26-12-24-28(16-34-26)37-38-30(24)27-11-23-22(5-4-6-25(23)36-27)17-7-19(32)10-21(39)9-17/h4-12,14-16,36,39H,13H2,1-3H3,(H,35,40)(H,37,38)
• InChIKey: ONDWZSORSPDJGD-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137369443) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

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

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-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-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is ONDWZSORSPDJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O2/c1-31(2,3)13-29(40)35-20-8-18(14-33-15-20)26-12-24-28(16-34-26)37-38-30(24)27-11-23-22(5-4-6-25(23)36-27)17-7-19(32)10-21(39)9-17/h4-12,14-16,36,39H,13H2,1-3H3,(H,35,40)(H,37,38).

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 534.60 g/mol, XLogP of 7.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137369443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).