2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide

C21H20F5N4O4+ — CID 176860307

IUPAC2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
SMILESCOc1c([C@H]2[C@H](c3nc4c(C(N)=O)[n+](O)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H19F5N4O4/c1-8-12(9-4-5-10(22)13(23)16(9)33-3)17(34-20(8,2)21(24,25)26)19-28-11-6-7-30(32)15(18(27)31)14(11)29-19/h4-8,12,17,32H,1-3H3,(H2,27,31)/p+1/t8-,12-,17+,20+/m0/s1
InChIKeyAXKOPGCRWWKVCB-HHTRBMLDSA-O
MW487.41 g/mol
LogP3.29
Rot. Bonds4

About 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide

2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide (PubChem CID 176860307) has the molecular formula C21H20F5N4O4+ and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
PubChem CID176860307
Molecular FormulaC21H20F5N4O4+
Molecular Weight487.41 g/mol
Exact Mass487.14
IUPAC Name2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
SMILESCOc1c([C@H]2[C@H](c3nc4c(C(N)=O)[n+](O)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C21H19F5N4O4/c1-8-12(9-4-5-10(22)13(23)16(9)33-3)17(34-20(8,2)21(24,25)26)19-28-11-6-7-30(32)15(18(27)31)14(11)29-19/h4-8,12,17,32H,1-3H3,(H2,27,31)/p+1/t8-,12-,17+,20+/m0/s1
InChIKeyAXKOPGCRWWKVCB-HHTRBMLDSA-O
XLogP3.29
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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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]-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]-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-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181
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
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 178077998
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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide
CID 177218370
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
4-[[(2S,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-1-hydroxypyridin-1-ium-2-carboxamide
CID 170941489
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
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide?
The IUPAC name of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide (CID 176860307) is 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide?
The canonical SMILES for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide is COc1c([C@H]2[C@H](c3nc4c(C(N)=O)[n+](O)ccc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide?
The InChIKey is AXKOPGCRWWKVCB-HHTRBMLDSA-O. The full InChI is InChI=1S/C21H19F5N4O4/c1-8-12(9-4-5-10(22)13(23)16(9)33-3)17(34-20(8,2)21(24,25)26)19-28-11-6-7-30(32)15(18(27)31)14(11)29-19/h4-8,12,17,32H,1-3H3,(H2,27,31)/p+1/t8-,12-,17+,20+/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide?
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide has a molecular weight of 487.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide is sourced from PubChem (CID 176860307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).