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

C30H25FN8O3S — CID 138604051

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 138604051) has the molecular formula C30H25FN8O3S and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-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-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 138604051
• Molecular Formula: C30H25FN8O3S
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CC7)c6)cc45)cc23)c1
• InChI: InChI=1S/C30H25FN8O3S/c1-43(41,42)27(32)17-6-16(7-20(31)8-17)22-4-5-34-28-23(22)11-25(37-28)26-24-10-19(13-35-29(24)39-38-26)18-9-21(14-33-12-18)36-30(40)15-2-3-15/h4-15,27H,2-3,32H2,1H3,(H,34,37)(H,36,40)(H,35,38,39)
• InChIKey: NDBXLBRZQFGQKV-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-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-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 138604051) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-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-pyrrolo[2,3-b]pyridin-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-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3[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-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide?

The InChIKey is NDBXLBRZQFGQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O3S/c1-43(41,42)27(32)17-6-16(7-20(31)8-17)22-4-5-34-28-23(22)11-25(37-28)26-24-10-19(13-35-29(24)39-38-26)18-9-21(14-33-12-18)36-30(40)15-2-3-15/h4-15,27H,2-3,32H2,1H3,(H,34,37)(H,36,40)(H,35,38,39).

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 596.65 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 138604051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).