N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide

C37H38ClFN6O3 — CID 167011088

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide (PubChem CID 167011088) has the molecular formula C37H38ClFN6O3 and a molecular weight of 669.20 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide
• PubChem CID: 167011088
• Molecular Formula: C37H38ClFN6O3
• Molecular Weight: 669.20 g/mol
• Exact Mass: 668.27
• IUPAC Name: N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide
• SMILES: CCc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3CC2CCO2)cn1
• InChI: InChI=1S/C37H38ClFN6O3/c1-2-28-9-7-25(20-40-28)37(46)41-29-10-11-34-33(19-29)42-35(45(34)21-30-14-17-47-30)22-44-15-12-24(13-16-44)32-4-3-5-36(43-32)48-23-26-6-8-27(38)18-31(26)39/h3-11,18-20,24,30H,2,12-17,21-23H2,1H3,(H,41,46)
• InChIKey: GVJOWZIKQNJMDS-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.20
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide?

The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide (CID 167011088) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide.

What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide?

The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide is CCc1ccc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3CC2CCO2)cn1.

What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide?

The InChIKey is GVJOWZIKQNJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN6O3/c1-2-28-9-7-25(20-40-28)37(46)41-29-10-11-34-33(19-29)42-35(45(34)21-30-14-17-47-30)22-44-15-12-24(13-16-44)32-4-3-5-36(43-32)48-23-26-6-8-27(38)18-31(26)39/h3-11,18-20,24,30H,2,12-17,21-23H2,1H3,(H,41,46).

What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide?

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide has a molecular weight of 669.20 g/mol, XLogP of 7.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-6-ethylpyridine-3-carboxamide is sourced from PubChem (CID 167011088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).