methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate

C35H34F3N5O4S — CID 178174303

IUPACmethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(N3CC4(CC=C(c5cccc(OCc6ccc(C(F)(F)F)cc6OC)n5)CC4)C3)n2CC2(CC#N)CC2)s1
InChIInChI=1S/C35H34F3N5O4S/c1-45-27-16-24(35(36,37)38)7-6-23(27)18-47-29-5-3-4-25(40-29)22-8-10-34(11-9-22)19-42(20-34)32-41-30-26(17-28(48-30)31(44)46-2)43(32)21-33(12-13-33)14-15-39/h3-8,16-17H,9-14,18-21H2,1-2H3
InChIKeyAMTPSKHVRCMIFS-UHFFFAOYSA-N
MW677.75 g/mol
LogP7.65
Rot. Bonds10

About methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate

methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate (PubChem CID 178174303) has the molecular formula C35H34F3N5O4S and a molecular weight of 677.75 g/mol. Its IUPAC name is methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate
PubChem CID178174303
Molecular FormulaC35H34F3N5O4S
Molecular Weight677.75 g/mol
Exact Mass677.23
IUPAC Namemethyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate
SMILESCOC(=O)c1cc2c(nc(N3CC4(CC=C(c5cccc(OCc6ccc(C(F)(F)F)cc6OC)n5)CC4)C3)n2CC2(CC#N)CC2)s1
InChIInChI=1S/C35H34F3N5O4S/c1-45-27-16-24(35(36,37)38)7-6-23(27)18-47-29-5-3-4-25(40-29)22-8-10-34(11-9-22)19-42(20-34)32-41-30-26(17-28(48-30)31(44)46-2)43(32)21-33(12-13-33)14-15-39/h3-8,16-17H,9-14,18-21H2,1-2H3
InChIKeyAMTPSKHVRCMIFS-UHFFFAOYSA-N
XLogP7.65
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate with MolForge

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Related Compounds

1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 178174284
methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylsulfonylthieno[2,3-d]imidazole-5-carboxylate
CID 178174298
2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 178174255
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[6-[[4-(cyclopropanecarbonyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
CID 178174269
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[6-[3,5-difluoro-6-[(2-methoxy-4-methylphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]benzimidazole-5-carboxylic acid
CID 178174272
methyl 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 171433853
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544871
methyl 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylate
CID 164544874
7-ethoxy-2-[[4-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587675
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-methylimidazole-4-carboxylate
CID 65496092
methyl 2-[[4-[6-[(4-chloro-2-methoxyphenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[2-[(4-chloro-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[2-[(4-chloro-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(1,2-oxazol-3-ylmethyl)benzimidazole-5-carboxylate
CID 160966165
O-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315137

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate?
The IUPAC name of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate (CID 178174303) is methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate?
The canonical SMILES for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate is COC(=O)c1cc2c(nc(N3CC4(CC=C(c5cccc(OCc6ccc(C(F)(F)F)cc6OC)n5)CC4)C3)n2CC2(CC#N)CC2)s1.
What is the InChIKey of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate?
The InChIKey is AMTPSKHVRCMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O4S/c1-45-27-16-24(35(36,37)38)7-6-23(27)18-47-29-5-3-4-25(40-29)22-8-10-34(11-9-22)19-42(20-34)32-41-30-26(17-28(48-30)31(44)46-2)43(32)21-33(12-13-33)14-15-39/h3-8,16-17H,9-14,18-21H2,1-2H3.
What are the key properties of methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate?
methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate has a molecular weight of 677.75 g/mol, XLogP of 7.65, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(cyanomethyl)cyclopropyl]methyl]-2-[7-[6-[[2-methoxy-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2-azaspiro[3.5]non-6-en-2-yl]thieno[2,3-d]imidazole-5-carboxylate is sourced from PubChem (CID 178174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).