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

C33H25FN8O3S — CID 138604089

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (PubChem CID 138604089) has the molecular formula C33H25FN8O3S and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 138604089
• Molecular Formula: C33H25FN8O3S
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.18
• IUPAC Name: N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
• SMILES: CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C33H25FN8O3S/c1-46(44,45)30(35)20-9-19(10-23(34)11-20)25-7-8-37-31-26(25)14-28(40-31)29-27-13-22(16-38-32(27)42-41-29)21-12-24(17-36-15-21)39-33(43)18-5-3-2-4-6-18/h2-17,30H,35H2,1H3,(H,37,40)(H,39,43)(H,38,41,42)
• InChIKey: CIYNBWIKQMWNJQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 172.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	5.62
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]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide (CID 138604089) is N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is CS(=O)(=O)C(N)c1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ncc(-c6cncc(NC(=O)c7ccccc7)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]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide?

The InChIKey is CIYNBWIKQMWNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN8O3S/c1-46(44,45)30(35)20-9-19(10-23(34)11-20)25-7-8-37-31-26(25)14-28(40-31)29-27-13-22(16-38-32(27)42-41-29)21-12-24(17-36-15-21)39-33(43)18-5-3-2-4-6-18/h2-17,30H,35H2,1H3,(H,37,40)(H,39,43)(H,38,41,42).

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

N-[5-[3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide has a molecular weight of 632.68 g/mol, XLogP of 5.62, 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]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 138604089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).