N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

C31H27FN6O3S — CID 160966937

About N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 160966937) has the molecular formula C31H27FN6O3S and a molecular weight of 582.66 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 160966937
• Molecular Formula: C31H27FN6O3S
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
• SMILES: CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H27FN6O3S/c1-3-29(39)35-23-13-21(16-33-17-23)19-4-5-27-24(14-19)31(38-37-27)28-15-25-26(36-28)6-8-34-30(25)20-10-18(11-22(32)12-20)7-9-42(2,40)41/h4-6,8,10-17,36H,3,7,9H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: SXTAKRRIHKYXDY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 133.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (CID 160966937) is N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is SXTAKRRIHKYXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O3S/c1-3-29(39)35-23-13-21(16-33-17-23)19-4-5-27-24(14-19)31(38-37-27)28-15-25-26(36-28)6-8-34-30(25)20-10-18(11-22(32)12-20)7-9-42(2,40)41/h4-6,8,10-17,36H,3,7,9H2,1-2H3,(H,35,39)(H,37,38).

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

N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 582.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 160966937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).