2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C36H34F2N8O3S — CID 170130411

About 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 170130411) has the molecular formula C36H34F2N8O3S and a molecular weight of 696.78 g/mol. Its IUPAC name is 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 170130411
• Molecular Formula: C36H34F2N8O3S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.24
• IUPAC Name: 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: Cc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN(C)CCCc3cccc(OCc5cc(F)c(C#N)s5)n3)n4C[C@@H]3CCO3)cc12
• InChI: InChI=1S/C36H34F2N8O3S/c1-21-27-14-24(15-29(38)35(27)44-43-21)41-36(47)22-8-9-31-30(13-22)42-33(46(31)18-25-10-12-48-25)19-45(2)11-4-6-23-5-3-7-34(40-23)49-20-26-16-28(37)32(17-39)50-26/h3,5,7-9,13-16,25H,4,6,10-12,18-20H2,1-2H3,(H,41,47)(H,43,44)/t25-/m0/s1
• InChIKey: RFVFHAPNQGJFLX-VWLOTQADSA-N
• XLogP: 6.51
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 170130411) is 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN(C)CCCc3cccc(OCc5cc(F)c(C#N)s5)n3)n4C[C@@H]3CCO3)cc12.

What is the InChIKey of 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is RFVFHAPNQGJFLX-VWLOTQADSA-N. The full InChI is InChI=1S/C36H34F2N8O3S/c1-21-27-14-24(15-29(38)35(27)44-43-21)41-36(47)22-8-9-31-30(13-22)42-33(46(31)18-25-10-12-48-25)19-45(2)11-4-6-23-5-3-7-34(40-23)49-20-26-16-28(37)32(17-39)50-26/h3,5,7-9,13-16,25H,4,6,10-12,18-20H2,1-2H3,(H,41,47)(H,43,44)/t25-/m0/s1.

What are the key properties of 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 696.78 g/mol, XLogP of 6.51, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[6-[(5-cyano-4-fluorothiophen-2-yl)methoxy]-2-pyridinyl]propyl-methylamino]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 170130411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).