N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide

C37H35ClFN7O4 — CID 168678438

IUPACN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide
SMILESO=C1N=C2C=C(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1
InChIInChI=1S/C37H35ClFN7O4/c38-25-6-4-24(28(39)17-25)21-50-35-3-1-2-29(42-35)22-10-13-45(14-11-22)20-34-41-32-18-26(7-9-33(32)46(34)19-27-12-15-49-27)40-36(47)23-5-8-30-31(16-23)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H,40,47)(H,43,48)/t27-,30?/m0/s1
InChIKeyKUIIAZDNIFPPJZ-CEBUJLNPSA-N
MW696.18 g/mol
LogP5.94
Rot. Bonds10

About N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide

N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide (PubChem CID 168678438) has the molecular formula C37H35ClFN7O4 and a molecular weight of 696.18 g/mol. Its IUPAC name is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide
PubChem CID168678438
Molecular FormulaC37H35ClFN7O4
Molecular Weight696.18 g/mol
Exact Mass695.24
IUPAC NameN-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide
SMILESO=C1N=C2C=C(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1
InChIInChI=1S/C37H35ClFN7O4/c38-25-6-4-24(28(39)17-25)21-50-35-3-1-2-29(42-35)22-10-13-45(14-11-22)20-34-41-32-18-26(7-9-33(32)46(34)19-27-12-15-49-27)40-36(47)23-5-8-30-31(16-23)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H,40,47)(H,43,48)/t27-,30?/m0/s1
InChIKeyKUIIAZDNIFPPJZ-CEBUJLNPSA-N
XLogP5.94
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.18
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide (CID 168678438) is N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide is O=C1N=C2C=C(C(=O)Nc3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1.
What is the InChIKey of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide?
The InChIKey is KUIIAZDNIFPPJZ-CEBUJLNPSA-N. The full InChI is InChI=1S/C37H35ClFN7O4/c38-25-6-4-24(28(39)17-25)21-50-35-3-1-2-29(42-35)22-10-13-45(14-11-22)20-34-41-32-18-26(7-9-33(32)46(34)19-27-12-15-49-27)40-36(47)23-5-8-30-31(16-23)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H,40,47)(H,43,48)/t27-,30?/m0/s1.
What are the key properties of N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide?
N-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide has a molecular weight of 696.18 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 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-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-oxo-1,7a-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 168678438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).