2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide

C37H35ClFN7O4 — CID 168678443

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide
SMILESO=C1NC2=C/C(=N/C(=O)c3ccc4c(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)20-34-41-32-16-23(5-9-33(32)46(34)19-27-12-15-49-27)36(47)40-26-7-8-30-31(18-26)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H2,43,44,48)/b40-26+/t27-,30?/m0/s1
InChIKeySRVMDFGOEFPDCZ-PEPDBSMISA-N
MW696.18 g/mol
LogP5.69
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide (PubChem CID 168678443) has the molecular formula C37H35ClFN7O4 and a molecular weight of 696.18 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide
PubChem CID168678443
Molecular FormulaC37H35ClFN7O4
Molecular Weight696.18 g/mol
Exact Mass695.24
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide
SMILESO=C1NC2=C/C(=N/C(=O)c3ccc4c(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)20-34-41-32-16-23(5-9-33(32)46(34)19-27-12-15-49-27)36(47)40-26-7-8-30-31(18-26)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H2,43,44,48)/b40-26+/t27-,30?/m0/s1
InChIKeySRVMDFGOEFPDCZ-PEPDBSMISA-N
XLogP5.69
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.18
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide (CID 168678443) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide is O=C1NC2=C/C(=N/C(=O)c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)C=CC2N1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide?
The InChIKey is SRVMDFGOEFPDCZ-PEPDBSMISA-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)20-34-41-32-16-23(5-9-33(32)46(34)19-27-12-15-49-27)36(47)40-26-7-8-30-31(18-26)44-37(48)43-30/h1-9,16-18,22,27,30H,10-15,19-21H2,(H2,43,44,48)/b40-26+/t27-,30?/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide has a molecular weight of 696.18 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-[[(2S)-oxetan-2-yl]methyl]-N-(2-oxo-3,7a-dihydro-1H-benzimidazol-5-ylidene)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).