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

C30H26FN7O3S — CID 137113901

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (PubChem CID 137113901) has the molecular formula C30H26FN7O3S and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
• PubChem CID: 137113901
• Molecular Formula: C30H26FN7O3S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.18
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C30H26FN7O3S/c1-3-28(39)35-22-11-20(15-32-16-22)18-4-5-26-23(12-18)30(38-37-26)27-13-24-25(36-27)6-7-33-29(24)19-8-17(9-21(31)10-19)14-34-42(2,40)41/h4-13,15-16,34,36H,3,14H2,1-2H3,(H,35,39)(H,37,38)
• InChIKey: ZTWDHWAUMMKFQI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 145.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide (CID 137113901) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)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(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is ZTWDHWAUMMKFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O3S/c1-3-28(39)35-22-11-20(15-32-16-22)18-4-5-26-23(12-18)30(38-37-26)27-13-24-25(36-27)6-7-33-29(24)19-8-17(9-21(31)10-19)14-34-42(2,40)41/h4-13,15-16,34,36H,3,14H2,1-2H3,(H,35,39)(H,37,38).

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide has a molecular weight of 583.65 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide is sourced from PubChem (CID 137113901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).