N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

C39H35FN10O3S — CID 137128700

About N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 137128700) has the molecular formula C39H35FN10O3S and a molecular weight of 742.84 g/mol. Its IUPAC name is N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• PubChem CID: 137128700
• Molecular Formula: C39H35FN10O3S
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.26
• IUPAC Name: N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
• SMILES: C/N=C(\C=N\C)Cc1ncc(-c2cc(F)cc(CNS(C)(=O)=O)c2)c2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)Cc6ccccc6)c5)cc34)[nH]c12
• InChI: InChI=1S/C39H35FN10O3S/c1-41-20-29(42-2)17-34-38-36(32(22-44-34)26-11-24(12-28(40)14-26)18-45-54(3,52)53)47-39(48-38)37-31-16-25(9-10-33(31)49-50-37)27-15-30(21-43-19-27)46-35(51)13-23-7-5-4-6-8-23/h4-12,14-16,19-22,45H,13,17-18H2,1-3H3,(H,46,51)(H,47,48)(H,49,50)/b41-20+,42-29-
• InChIKey: CTNBTGLDOWCNNZ-DAUGDPSMSA-N
• XLogP: 5.91
• TPSA: 183.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The IUPAC name of N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 137128700) is N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The canonical SMILES for N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is C/N=C(\C=N\C)Cc1ncc(-c2cc(F)cc(CNS(C)(=O)=O)c2)c2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)Cc6ccccc6)c5)cc34)[nH]c12.

What is the InChIKey of N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

The InChIKey is CTNBTGLDOWCNNZ-DAUGDPSMSA-N. The full InChI is InChI=1S/C39H35FN10O3S/c1-41-20-29(42-2)17-34-38-36(32(22-44-34)26-11-24(12-28(40)14-26)18-45-54(3,52)53)47-39(48-38)37-31-16-25(9-10-33(31)49-50-37)27-15-30(21-43-19-27)46-35(51)13-23-7-5-4-6-8-23/h4-12,14-16,19-22,45H,13,17-18H2,1-3H3,(H,46,51)(H,47,48)(H,49,50)/b41-20+,42-29-.

What are the key properties of N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide?

N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 742.84 g/mol, XLogP of 5.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[2,3-bis(methylimino)propyl]-7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 137128700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).