methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole

C25H25F5N4O4S2 — CID 175717727

IUPACmethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.O=C(O)c1cccnc1.c1cscn1
InChIInChI=1S/C16H17F5N2O2S.C6H5NO2.C3H3NS/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;8-6(9)5-2-1-3-7-4-5;1-2-5-3-4-1/h7,13H,4-6H2,1-3H3;1-4H,(H,8,9);1-3H
InChIKeyPGCNXZUQOXNABY-UHFFFAOYSA-N
MW604.62 g/mol
LogP6.44
Rot. Bonds6

About methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole

methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole (PubChem CID 175717727) has the molecular formula C25H25F5N4O4S2 and a molecular weight of 604.62 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole
PubChem CID175717727
Molecular FormulaC25H25F5N4O4S2
Molecular Weight604.62 g/mol
Exact Mass604.12
IUPAC Namemethyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.O=C(O)c1cccnc1.c1cscn1
InChIInChI=1S/C16H17F5N2O2S.C6H5NO2.C3H3NS/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;8-6(9)5-2-1-3-7-4-5;1-2-5-3-4-1/h7,13H,4-6H2,1-3H3;1-4H,(H,8,9);1-3H
InChIKeyPGCNXZUQOXNABY-UHFFFAOYSA-N
XLogP6.44
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole with MolForge

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Related Compounds

carbamoylsulfamoylurea;methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174796431
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 15107724
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
methyl 5-[(3,4-dichlorophenyl)sulfanylmethyl]-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668894
2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrazole-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 23220106
(111C)methyl pyridine-3-carboxylate
CID 11309537
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
6-(difluoromethyl)-5-methoxycarbothioyl-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carbothioic S-acid
CID 87988185
pyridine-3-carboxamide;1,3-thiazole
CID 174906331
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole?
The IUPAC name of methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole (CID 175717727) is methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole?
The canonical SMILES for methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C.O=C(O)c1cccnc1.c1cscn1.
What is the InChIKey of methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole?
The InChIKey is PGCNXZUQOXNABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O2S.C6H5NO2.C3H3NS/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14;8-6(9)5-2-1-3-7-4-5;1-2-5-3-4-1/h7,13H,4-6H2,1-3H3;1-4H,(H,8,9);1-3H.
What are the key properties of methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole?
methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole has a molecular weight of 604.62 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate;pyridine-3-carboxylic acid;1,3-thiazole is sourced from PubChem (CID 175717727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).