N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide

C40H37FN8O3 — CID 169038189

About N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide

N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide (PubChem CID 169038189) has the molecular formula C40H37FN8O3 and a molecular weight of 696.79 g/mol. Its IUPAC name is N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
• PubChem CID: 169038189
• Molecular Formula: C40H37FN8O3
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.30
• IUPAC Name: N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide
• SMILES: [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(NC(=O)c6cc(C)c7n[nH]c(C)c7c6)cc5n4CC4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C40H37FN8O3/c1-24-17-28(18-32-25(2)46-47-39(24)32)40(50)43-30-9-10-35-36(20-30)49(21-31-13-16-51-31)37(44-35)22-48-14-11-26(12-15-48)34-5-4-6-38(45-34)52-23-27-7-8-29(42-3)19-33(27)41/h4-11,17-20,31H,12-16,21-23H2,1-2H3,(H,43,50)(H,46,47)
• InChIKey: DTQAQIAIBIUWJX-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide (CID 169038189) is N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide.

What is the SMILES notation for N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide?

The canonical SMILES for N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide is [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(NC(=O)c6cc(C)c7n[nH]c(C)c7c6)cc5n4CC4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide?

The InChIKey is DTQAQIAIBIUWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN8O3/c1-24-17-28(18-32-25(2)46-47-39(24)32)40(50)43-30-9-10-35-36(20-30)49(21-31-13-16-51-31)37(44-35)22-48-14-11-26(12-15-48)34-5-4-6-38(45-34)52-23-27-7-8-29(42-3)19-33(27)41/h4-11,17-20,31H,12-16,21-23H2,1-2H3,(H,43,50)(H,46,47).

What are the key properties of N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide?

N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide has a molecular weight of 696.79 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]-3,7-dimethyl-2H-indazole-5-carboxamide is sourced from PubChem (CID 169038189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).