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

C26H28F5N7O4 — CID 177218370

IUPAC2-[(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
SMILESCOc1c([C@H]2[C@H](c3nc4c(C(N)=O)nc(NC(=O)N5CCNCC5)cc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C26H28F5N7O4/c1-11-16(12-4-5-13(27)17(28)20(12)41-3)21(42-25(11,2)26(29,30)31)23-34-14-10-15(35-19(22(32)39)18(14)37-23)36-24(40)38-8-6-33-7-9-38/h4-5,10-11,16,21,33H,6-9H2,1-3H3,(H2,32,39)(H,34,37)(H,35,36,40)/t11-,16-,21+,25+/m0/s1
InChIKeyWAKOZBKRJQVNSF-SZLSMLCHSA-N
MW597.55 g/mol
LogP3.59
Rot. Bonds5

About 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

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 (PubChem CID 177218370) has the molecular formula C26H28F5N7O4 and a molecular weight of 597.55 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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(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
PubChem CID177218370
Molecular FormulaC26H28F5N7O4
Molecular Weight597.55 g/mol
Exact Mass597.21
IUPAC Name2-[(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
SMILESCOc1c([C@H]2[C@H](c3nc4c(C(N)=O)nc(NC(=O)N5CCNCC5)cc4[nH]3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C26H28F5N7O4/c1-11-16(12-4-5-13(27)17(28)20(12)41-3)21(42-25(11,2)26(29,30)31)23-34-14-10-15(35-19(22(32)39)18(14)37-23)36-24(40)38-8-6-33-7-9-38/h4-5,10-11,16,21,33H,6-9H2,1-3H3,(H2,32,39)(H,34,37)(H,35,36,40)/t11-,16-,21+,25+/m0/s1
InChIKeyWAKOZBKRJQVNSF-SZLSMLCHSA-N
XLogP3.59
TPSA147.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.55
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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]-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-hydroxy-1H-imidazo[4,5-c]pyridin-5-ium-4-carboxamide
CID 176860307
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-[6-(piperazine-1-carbonyl)-2-pyridinyl]-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167221529
N-[6-carbamoyl-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-2-pyridinyl]morpholine-4-carboxamide
CID 176860477
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
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-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]-3H-imidazo[4,5-c]pyridin-6-amine
CID 178077998
[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
(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-N-[5-fluoro-2-(piperazine-1-carbonyl)-4-pyridinyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166159829
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

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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide (CID 177218370) is 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.
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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide is COc1c([C@H]2[C@H](c3nc4c(C(N)=O)nc(NC(=O)N5CCNCC5)cc4[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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide?
The InChIKey is WAKOZBKRJQVNSF-SZLSMLCHSA-N. The full InChI is InChI=1S/C26H28F5N7O4/c1-11-16(12-4-5-13(27)17(28)20(12)41-3)21(42-25(11,2)26(29,30)31)23-34-14-10-15(35-19(22(32)39)18(14)37-23)36-24(40)38-8-6-33-7-9-38/h4-5,10-11,16,21,33H,6-9H2,1-3H3,(H2,32,39)(H,34,37)(H,35,36,40)/t11-,16-,21+,25+/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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide?
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 has a molecular weight of 597.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 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]-6-(piperazine-1-carbonylamino)-1H-imidazo[4,5-c]pyridine-4-carboxamide is sourced from PubChem (CID 177218370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).