2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide

C37H37ClFN7O2 — CID 169168923

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 169168923) has the molecular formula C37H37ClFN7O2 and a molecular weight of 666.20 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide
• PubChem CID: 169168923
• Molecular Formula: C37H37ClFN7O2
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.27
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide
• SMILES: CCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C)cc2c(C)[nH]nc12
• InChI: InChI=1S/C37H37ClFN7O2/c1-4-23-16-28(19-29-22(2)43-44-36(23)29)40-37(47)25-9-11-33-32(17-25)41-34(45(33)3)20-46-14-12-24(13-15-46)31-6-5-7-35(42-31)48-21-26-8-10-27(38)18-30(26)39/h5-11,16-19,24H,4,12-15,20-21H2,1-3H3,(H,40,47)(H,43,44)
• InChIKey: TZYKOWUZPWKGBS-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide (CID 169168923) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide is CCc1cc(NC(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C)cc2c(C)[nH]nc12.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide?

The InChIKey is TZYKOWUZPWKGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN7O2/c1-4-23-16-28(19-29-22(2)43-44-36(23)29)40-37(47)25-9-11-33-32(17-25)41-34(45(33)3)20-46-14-12-24(13-15-46)31-6-5-7-35(42-31)48-21-26-8-10-27(38)18-30(26)39/h5-11,16-19,24H,4,12-15,20-21H2,1-3H3,(H,40,47)(H,43,44).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 666.20 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(7-ethyl-3-methyl-2H-indazol-5-yl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 169168923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).