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

C34H26FN7O3S — CID 137312722

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 137312722) has the molecular formula C34H26FN7O3S and a molecular weight of 631.69 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]benzamide.

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]benzamide
• PubChem CID: 137312722
• Molecular Formula: C34H26FN7O3S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.18
• 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]benzamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)c1
• InChI: InChI=1S/C34H26FN7O3S/c1-46(44,45)38-17-20-11-23(13-25(35)12-20)32-28-16-31(40-29(28)9-10-37-32)33-27-15-22(7-8-30(27)41-42-33)24-14-26(19-36-18-24)39-34(43)21-5-3-2-4-6-21/h2-16,18-19,38,40H,17H2,1H3,(H,39,43)(H,41,42)
• InChIKey: BDEUMYWNOKRFNC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 145.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	6.28
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]benzamide?

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]benzamide (CID 137312722) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide.

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]benzamide?

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]benzamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)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]benzamide?

The InChIKey is BDEUMYWNOKRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26FN7O3S/c1-46(44,45)38-17-20-11-23(13-25(35)12-20)32-28-16-31(40-29(28)9-10-37-32)33-27-15-22(7-8-30(27)41-42-33)24-14-26(19-36-18-24)39-34(43)21-5-3-2-4-6-21/h2-16,18-19,38,40H,17H2,1H3,(H,39,43)(H,41,42).

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]benzamide?

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 6.28, 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]benzamide is sourced from PubChem (CID 137312722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).