methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

C30H33ClFN5O4 — CID 164914719

IUPACmethyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4nccc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCCO3)c2c1
InChIInChI=1S/C30H33ClFN5O4/c1-39-30(38)20-5-7-26-27(15-20)36(17-24-3-2-14-40-24)28(34-26)18-35-12-9-23(10-13-35)37-29(8-11-33-37)41-19-21-4-6-22(31)16-25(21)32/h4-8,11,15-16,23-24H,2-3,9-10,12-14,17-19H2,1H3/t24-/m0/s1
InChIKeyVEPAKRJJFBYJJE-DEOSSOPVSA-N
MW582.08 g/mol
LogP5.41
Rot. Bonds9

About methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 164914719) has the molecular formula C30H33ClFN5O4 and a molecular weight of 582.08 g/mol. Its IUPAC name is methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID164914719
Molecular FormulaC30H33ClFN5O4
Molecular Weight582.08 g/mol
Exact Mass581.22
IUPAC Namemethyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(n4nccc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCCO3)c2c1
InChIInChI=1S/C30H33ClFN5O4/c1-39-30(38)20-5-7-26-27(15-20)36(17-24-3-2-14-40-24)28(34-26)18-35-12-9-23(10-13-35)37-29(8-11-33-37)41-19-21-4-6-22(31)16-25(21)32/h4-8,11,15-16,23-24H,2-3,9-10,12-14,17-19H2,1H3/t24-/m0/s1
InChIKeyVEPAKRJJFBYJJE-DEOSSOPVSA-N
XLogP5.41
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.08
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate (CID 164914719) is methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(n4nccc4OCc4ccc(Cl)cc4F)CC3)n(C[C@@H]3CCCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is VEPAKRJJFBYJJE-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33ClFN5O4/c1-39-30(38)20-5-7-26-27(15-20)36(17-24-3-2-14-40-24)28(34-26)18-35-12-9-23(10-13-35)37-29(8-11-33-37)41-19-21-4-6-22(31)16-25(21)32/h4-8,11,15-16,23-24H,2-3,9-10,12-14,17-19H2,1H3/t24-/m0/s1.
What are the key properties of methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 582.08 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[5-[(4-chloro-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 164914719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).