2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C42H37FN8O3S — CID 168678699

About 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 168678699) has the molecular formula C42H37FN8O3S and a molecular weight of 752.88 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 168678699
• Molecular Formula: C42H37FN8O3S
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.27
• IUPAC Name: 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: Cc1cc2c(C#N)ccc(COc3cccc(C4=CCN(Cc5nc6cc(C(=O)Nc7cc(F)c8n[nH]c(C)c8c7)ccc6n5C[C@@H]5CCO5)CC4)n3)c2s1
• InChI: InChI=1S/C42H37FN8O3S/c1-24-16-33-28(20-44)6-7-29(41(33)55-24)23-54-39-5-3-4-35(47-39)26-10-13-50(14-11-26)22-38-46-36-17-27(8-9-37(36)51(38)21-31-12-15-53-31)42(52)45-30-18-32-25(2)48-49-40(32)34(43)19-30/h3-10,16-19,31H,11-15,21-23H2,1-2H3,(H,45,52)(H,48,49)/t31-/m0/s1
• InChIKey: CLWIJZUXARFBTK-HKBQPEDESA-N
• XLogP: 8.06
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 168678699) is 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]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-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is Cc1cc2c(C#N)ccc(COc3cccc(C4=CCN(Cc5nc6cc(C(=O)Nc7cc(F)c8n[nH]c(C)c8c7)ccc6n5C[C@@H]5CCO5)CC4)n3)c2s1.

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

The InChIKey is CLWIJZUXARFBTK-HKBQPEDESA-N. The full InChI is InChI=1S/C42H37FN8O3S/c1-24-16-33-28(20-44)6-7-29(41(33)55-24)23-54-39-5-3-4-35(47-39)26-10-13-50(14-11-26)22-38-46-36-17-27(8-9-37(36)51(38)21-31-12-15-53-31)42(52)45-30-18-32-25(2)48-49-40(32)34(43)19-30/h3-10,16-19,31H,11-15,21-23H2,1-2H3,(H,45,52)(H,48,49)/t31-/m0/s1.

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

2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 752.88 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyano-2-methyl-1-benzothiophen-7-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-N-(7-fluoro-3-methyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 168678699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).