N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

C31H27FN6O — CID 137083787

About N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide

N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (PubChem CID 137083787) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• PubChem CID: 137083787
• Molecular Formula: C31H27FN6O
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.22
• IUPAC Name: N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
• SMILES: Cc1c(-c2[nH]nc3ncc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c2cccc(-c3ccccc3F)c12
• InChI: InChI=1S/C31H27FN6O/c1-17(2)11-27(39)35-21-12-19(14-33-16-21)20-13-24-30(37-38-31(24)34-15-20)29-18(3)28-23(8-6-10-26(28)36-29)22-7-4-5-9-25(22)32/h4-10,12-17,36H,11H2,1-3H3,(H,35,39)(H,34,37,38)
• InChIKey: UYEULPOIZUWFMU-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The IUPAC name of N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide (CID 137083787) is N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The canonical SMILES for N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is Cc1c(-c2[nH]nc3ncc(-c4cncc(NC(=O)CC(C)C)c4)cc23)[nH]c2cccc(-c3ccccc3F)c12.

What is the InChIKey of N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

The InChIKey is UYEULPOIZUWFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-17(2)11-27(39)35-21-12-19(14-33-16-21)20-13-24-30(37-38-31(24)34-15-20)29-18(3)28-23(8-6-10-26(28)36-29)22-7-4-5-9-25(22)32/h4-10,12-17,36H,11H2,1-3H3,(H,35,39)(H,34,37,38).

What are the key properties of N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide?

N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide has a molecular weight of 518.60 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(2-fluorophenyl)-3-methyl-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide is sourced from PubChem (CID 137083787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).