2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide

C39H36ClFN8O3 — CID 169169136

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide (PubChem CID 169169136) has the molecular formula C39H36ClFN8O3 and a molecular weight of 719.22 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide
• PubChem CID: 169169136
• Molecular Formula: C39H36ClFN8O3
• Molecular Weight: 719.22 g/mol
• Exact Mass: 718.26
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide
• SMILES: CC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3cc(C(=O)Nc4ccc5[nH]nc(C#N)c5c4)ccc32)CCO1
• InChI: InChI=1S/C39H36ClFN8O3/c1-39(13-16-52-39)23-49-35-10-6-25(38(50)43-28-8-9-32-29(19-28)34(20-42)47-46-32)17-33(35)44-36(49)21-48-14-11-24(12-15-48)31-3-2-4-37(45-31)51-22-26-5-7-27(40)18-30(26)41/h2-10,17-19,24H,11-16,21-23H2,1H3,(H,43,50)(H,46,47)
• InChIKey: GHJYBRIETHYTLL-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 133.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.22
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide (CID 169169136) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide is CC1(Cn2c(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC3)nc3cc(C(=O)Nc4ccc5[nH]nc(C#N)c5c4)ccc32)CCO1.

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

The InChIKey is GHJYBRIETHYTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClFN8O3/c1-39(13-16-52-39)23-49-35-10-6-25(38(50)43-28-8-9-32-29(19-28)34(20-42)47-46-32)17-33(35)44-36(49)21-48-14-11-24(12-15-48)31-3-2-4-37(45-31)51-22-26-5-7-27(40)18-30(26)41/h2-10,17-19,24H,11-16,21-23H2,1H3,(H,43,50)(H,46,47).

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

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-N-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide has a molecular weight of 719.22 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-cyano-1H-indazol-5-yl)-1-[(2-methyloxetan-2-yl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 169169136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).