N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

C30H27FN8O3S — CID 152860691

About N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 152860691) has the molecular formula C30H27FN8O3S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 152860691
• Molecular Formula: C30H27FN8O3S
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.19
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C30H27FN8O3S/c1-16(2)30(40)35-21-11-19(13-32-14-21)24-12-22-25(15-34-24)38-39-27(22)29-36-23-4-6-33-26(28(23)37-29)18-8-17(9-20(31)10-18)5-7-43(3,41)42/h4,6,8-16H,5,7H2,1-3H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: TXLYRDIVIAKRAK-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 159.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 152860691) is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)n[nH]c3cn2)c1.

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

The InChIKey is TXLYRDIVIAKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3S/c1-16(2)30(40)35-21-11-19(13-32-14-21)24-12-22-25(15-34-24)38-39-27(22)29-36-23-4-6-33-26(28(23)37-29)18-8-17(9-20(31)10-18)5-7-43(3,41)42/h4,6,8-16H,5,7H2,1-3H3,(H,35,40)(H,36,37)(H,38,39).

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

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 598.66 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 152860691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).