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

C31H26FN7O3S — CID 137280799

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 137280799) has the molecular formula C31H26FN7O3S and a molecular weight of 595.66 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 137280799
• Molecular Formula: C31H26FN7O3S
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.18
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C31H26FN7O3S/c1-43(41,42)29(33)18-7-17(8-21(32)9-18)23-3-2-4-26-24(23)12-27(37-26)28-25-11-20(14-35-30(25)39-38-28)19-10-22(15-34-13-19)36-31(40)16-5-6-16/h2-4,7-16,29,37H,5-6,33H2,1H3,(H,36,40)(H,35,38,39)
• InChIKey: YDLOWUKNMDRFDV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 159.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 137280799) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CC7)c6)cc45)cc23)c1.

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

The InChIKey is YDLOWUKNMDRFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O3S/c1-43(41,42)29(33)18-7-17(8-21(32)9-18)23-3-2-4-26-24(23)12-27(37-26)28-25-11-20(14-35-30(25)39-38-28)19-10-22(15-34-13-19)36-31(40)16-5-6-16/h2-4,7-16,29,37H,5-6,33H2,1H3,(H,36,40)(H,35,38,39).

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 595.66 g/mol, XLogP of 5.32, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 137280799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).