N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

C32H30FN7O3S — CID 147873672

About N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (PubChem CID 147873672) has the molecular formula C32H30FN7O3S and a molecular weight of 611.70 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• PubChem CID: 147873672
• Molecular Formula: C32H30FN7O3S
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.21
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide
• SMILES: CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H30FN7O3S/c1-3-4-5-29(41)37-24-13-21(16-34-18-24)22-14-27-30(39-40-32(27)36-17-22)28-15-26-25(6-8-35-31(26)38-28)20-10-19(11-23(33)12-20)7-9-44(2,42)43/h6,8,10-18H,3-5,7,9H2,1-2H3,(H,35,38)(H,37,41)(H,36,39,40)
• InChIKey: HZCCTODEONZAGN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide (CID 147873672) is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide.

What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is CCCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

The InChIKey is HZCCTODEONZAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3S/c1-3-4-5-29(41)37-24-13-21(16-34-18-24)22-14-27-30(39-40-32(27)36-17-22)28-15-26-25(6-8-35-31(26)38-28)20-10-19(11-23(33)12-20)7-9-44(2,42)43/h6,8,10-18H,3-5,7,9H2,1-2H3,(H,35,38)(H,37,41)(H,36,39,40).

What are the key properties of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide?

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide has a molecular weight of 611.70 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]pentanamide is sourced from PubChem (CID 147873672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).