2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide

C22H17F3N6O2S — CID 175673000

IUPAC2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2ncc(-c3nc(C)c(C(=O)Nc4cccnc4)s3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N6O2S/c1-12-17(19(32)29-14-4-3-9-26-10-14)34-20(28-12)16-11-27-21(31-18(16)22(23,24)25)30-13-5-7-15(33-2)8-6-13/h3-11H,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyGTSJRBCUNFCLIO-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.33
Rot. Bonds6

About 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide

2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide (PubChem CID 175673000) has the molecular formula C22H17F3N6O2S and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
PubChem CID175673000
Molecular FormulaC22H17F3N6O2S
Molecular Weight486.48 g/mol
Exact Mass486.11
IUPAC Name2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(Nc2ncc(-c3nc(C)c(C(=O)Nc4cccnc4)s3)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H17F3N6O2S/c1-12-17(19(32)29-14-4-3-9-26-10-14)34-20(28-12)16-11-27-21(31-18(16)22(23,24)25)30-13-5-7-15(33-2)8-6-13/h3-11H,1-2H3,(H,29,32)(H,27,30,31)
InChIKeyGTSJRBCUNFCLIO-UHFFFAOYSA-N
XLogP5.33
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-acetamidopyridin-4-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11167126
2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11341113
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11431508
Piperazin-1-yl(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634392
(4-Methylpiperazin-1-yl)(4-(4-(trifluoromethoxy)phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanone
CID 42634556
5-(3-Fluoro-4-methoxyphenyl)-13-(2-methylprop-2-enylamino)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 54584889
CID 57559578
CID 57559578
2-(4-methoxyanilino)-4-phenyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 2307725
6-(4-methoxyphenyl)-3-methyl-N-(6-methylpyridin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 3242860
2-{[6-(acetylamino)-3-pyridinyl]sulfanyl}-N-[4-(trifluoromethoxy)phenyl]nicotinamide
CID 4358441
6-(4-methoxyphenyl)-3-methyl-N-pyridin-4-ylimidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 5310246
(6-(4-Fluorophenyl)-3-methylimidazo[2,1-b]thiazol-2-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone
CID 5310418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide (CID 175673000) is 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide is COc1ccc(Nc2ncc(-c3nc(C)c(C(=O)Nc4cccnc4)s3)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?
The InChIKey is GTSJRBCUNFCLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O2S/c1-12-17(19(32)29-14-4-3-9-26-10-14)34-20(28-12)16-11-27-21(31-18(16)22(23,24)25)30-13-5-7-15(33-2)8-6-13/h3-11H,1-2H3,(H,29,32)(H,27,30,31).
What are the key properties of 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide?
2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide has a molecular weight of 486.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyanilino)-4-(trifluoromethyl)pyrimidin-5-yl]-4-methyl-N-pyridin-3-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 175673000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).