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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[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
SMILESCc1[nH]nc2c(F)cc(NC(=O)c3ccc4c(c3)nc(CN(C)CCCc3cccc(OCc5cc(F)c(C#N)s5)n3)n4C[C@@H]3CCO3)cc12
InChIInChI=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
InChIKeyRFVFHAPNQGJFLX-VWLOTQADSA-N
MW696.78 g/mol
LogP6.51
Rot. Bonds13
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).
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Sources
- PubChem CID 170130411 — identifiers, structure, computed properties (public domain)
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