methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H32FN5O4 — CID 162737515

IUPACmethyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC4(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H32FN5O4/c1-41-32(40)22-7-8-27-28(14-22)39(18-25-9-12-42-25)30(36-27)19-38-11-10-33(15-24(33)17-38)29-3-2-4-31(37-29)43-20-23-6-5-21(16-35)13-26(23)34/h2-8,13-14,24-25H,9-12,15,17-20H2,1H3/t24?,25-,33?/m0/s1
InChIKeyBAEPWSGCLNGZOA-YXNLLSJKSA-N
MW581.65 g/mol
LogP4.76
Rot. Bonds9

About methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 162737515) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID162737515
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC Namemethyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC4(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H32FN5O4/c1-41-32(40)22-7-8-27-28(14-22)39(18-25-9-12-42-25)30(36-27)19-38-11-10-33(15-24(33)17-38)29-3-2-4-31(37-29)43-20-23-6-5-21(16-35)13-26(23)34/h2-8,13-14,24-25H,9-12,15,17-20H2,1H3/t24?,25-,33?/m0/s1
InChIKeyBAEPWSGCLNGZOA-YXNLLSJKSA-N
XLogP4.76
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]pyrazin-2-yl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 172514217
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4-methylpiperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175640009
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522697
2-[[(3S)-3-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737872
ethane;methyl 2-[[2-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 178135469
5-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-d][1,3]oxazole-2-carboxylic acid
CID 164760615
5-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-4-(oxetan-2-ylmethyl)imidazo[4,5-d][1,3]thiazole-2-carboxylic acid
CID 164760733
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164579408
2-[[(1R,6S)-6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737914
methyl 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522660
methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 170764707
methyl 2-[[9-[(4-cyano-2-fluorophenyl)methoxy]-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167438482

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 162737515) is methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC4(c5cccc(OCc6ccc(C#N)cc6F)n5)CC4C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is BAEPWSGCLNGZOA-YXNLLSJKSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-41-32(40)22-7-8-27-28(14-22)39(18-25-9-12-42-25)30(36-27)19-38-11-10-33(15-24(33)17-38)29-3-2-4-31(37-29)43-20-23-6-5-21(16-35)13-26(23)34/h2-8,13-14,24-25H,9-12,15,17-20H2,1H3/t24?,25-,33?/m0/s1.
What are the key properties of methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[4.1.0]heptan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 162737515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).