methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

C31H33F5N4O6 — CID 177218049

IUPACmethyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@@H](CC#Cc1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(F)c(F)c3OC)nc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33F5N4O6/c1-15-21(16-11-12-17(32)22(33)24(16)43-6)25(45-30(15,5)31(34,35)36)26-38-19-13-14-37-18(23(19)40-26)9-8-10-20(27(41)44-7)39-28(42)46-29(2,3)4/h11-15,20-21,25H,10H2,1-7H3,(H,38,40)(H,39,42)/t15-,20+,21-,25+,30+/m0/s1
InChIKeyNCDYJLVCMZBLFZ-JQGBBCDWSA-N
MW652.62 g/mol
LogP5.86
Rot. Bonds6

About methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate

methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (PubChem CID 177218049) has the molecular formula C31H33F5N4O6 and a molecular weight of 652.62 g/mol. Its IUPAC name is methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
PubChem CID177218049
Molecular FormulaC31H33F5N4O6
Molecular Weight652.62 g/mol
Exact Mass652.23
IUPAC Namemethyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
SMILESCOC(=O)[C@@H](CC#Cc1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(F)c(F)c3OC)nc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H33F5N4O6/c1-15-21(16-11-12-17(32)22(33)24(16)43-6)25(45-30(15,5)31(34,35)36)26-38-19-13-14-37-18(23(19)40-26)9-8-10-20(27(41)44-7)39-28(42)46-29(2,3)4/h11-15,20-21,25H,10H2,1-7H3,(H,38,40)(H,39,42)/t15-,20+,21-,25+,30+/m0/s1
InChIKeyNCDYJLVCMZBLFZ-JQGBBCDWSA-N
XLogP5.86
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate with MolForge

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Related Compounds

2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
CID 176860388
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-d]pyridazine-4-carboxamide
CID 176860220
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181
1-[2-[(2R,3S,4S,5R)-3-(3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropan-1-amine
CID 177218335
2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177218288
N-[4-carbamoyl-2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-6-yl]-1,3-thiazole-2-carboxamide
CID 176860412
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-[(1S)-1-hydroxyethyl]-4-methyl-1H-pyrimidin-6-one
CID 176996492
2-[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-6-fluoro-1H-benzimidazole-5-carbonitrile
CID 176860221
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 176996497
N-tert-butyl-2-[(2R,3S,4S,5R)-3-[3,4-difluoro-2-(trideuteriomethoxy)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177360214
methyl 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 176996307
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[2-(1-fluoro-2-hydroxypropan-2-yl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211542

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The IUPAC name of methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate (CID 177218049) is methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate.
What is the SMILES notation for methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The canonical SMILES for methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is COC(=O)[C@@H](CC#Cc1nccc2[nH]c([C@@H]3O[C@@](C)(C(F)(F)F)[C@@H](C)[C@H]3c3ccc(F)c(F)c3OC)nc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
The InChIKey is NCDYJLVCMZBLFZ-JQGBBCDWSA-N. The full InChI is InChI=1S/C31H33F5N4O6/c1-15-21(16-11-12-17(32)22(33)24(16)43-6)25(45-30(15,5)31(34,35)36)26-38-19-13-14-37-18(23(19)40-26)9-8-10-20(27(41)44-7)39-28(42)46-29(2,3)4/h11-15,20-21,25H,10H2,1-7H3,(H,38,40)(H,39,42)/t15-,20+,21-,25+,30+/m0/s1.
What are the key properties of methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate?
methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate has a molecular weight of 652.62 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate is sourced from PubChem (CID 177218049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).