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

C30H25FN6O2 — CID 137113614

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

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137113614) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 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-methylbutanamide.

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-methylbutanamide
• PubChem CID: 137113614
• Molecular Formula: C30H25FN6O2
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.20
• 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-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C30H25FN6O2/c1-16(2)6-29(39)34-20-8-18(13-32-14-20)26-12-24-28(15-33-26)36-37-30(24)27-11-23-22(4-3-5-25(23)35-27)17-7-19(31)10-21(38)9-17/h3-5,7-16,35,38H,6H2,1-2H3,(H,34,39)(H,36,37)
• InChIKey: ISXWSQMQJBLRHT-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 119.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	6.66
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-methylbutanamide?

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-methylbutanamide (CID 137113614) is N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

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-methylbutanamide?

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-methylbutanamide is CC(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-methylbutanamide?

The InChIKey is ISXWSQMQJBLRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-16(2)6-29(39)34-20-8-18(13-32-14-20)26-12-24-28(15-33-26)36-37-30(24)27-11-23-22(4-3-5-25(23)35-27)17-7-19(31)10-21(38)9-17/h3-5,7-16,35,38H,6H2,1-2H3,(H,34,39)(H,36,37).

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-methylbutanamide?

N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 520.57 g/mol, XLogP of 6.66, 6 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-methylbutanamide is sourced from PubChem (CID 137113614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).