2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide

C14H14ClF5N6OS — CID 130419509

IUPAC2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)s1
InChIInChI=1S/C14H14ClF5N6OS/c1-13(2,10(21)27)11-24-7(15)9(28-11)26-12-23-3-5(14(18,19)20)8(25-12)22-4-6(16)17/h3,6H,4H2,1-2H3,(H2,21,27)(H2,22,23,25,26)
InChIKeyJQSPDBZGHKFGPX-UHFFFAOYSA-N
MW444.82 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide

2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 130419509) has the molecular formula C14H14ClF5N6OS and a molecular weight of 444.82 g/mol. Its IUPAC name is 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID130419509
Molecular FormulaC14H14ClF5N6OS
Molecular Weight444.82 g/mol
Exact Mass444.06
IUPAC Name2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(C(N)=O)c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)s1
InChIInChI=1S/C14H14ClF5N6OS/c1-13(2,10(21)27)11-24-7(15)9(28-11)26-12-23-3-5(14(18,19)20)8(25-12)22-4-6(16)17/h3,6H,4H2,1-2H3,(H2,21,27)(H2,22,23,25,26)
InChIKeyJQSPDBZGHKFGPX-UHFFFAOYSA-N
XLogP3.79
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419508
2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanamide
CID 130419525
2-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419714
2-[4-Chloro-5-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419715
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419716
2-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419717
5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 130419723
2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
2-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419725
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370165
3-[4-Chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370166
3-[4-Chloro-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-1,3-dimethylpyrrolidin-2-one
CID 162370167

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 130419509) is 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)(C(N)=O)c1nc(Cl)c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)s1.
What is the InChIKey of 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is JQSPDBZGHKFGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF5N6OS/c1-13(2,10(21)27)11-24-7(15)9(28-11)26-12-23-3-5(14(18,19)20)8(25-12)22-4-6(16)17/h3,6H,4H2,1-2H3,(H2,21,27)(H2,22,23,25,26).
What are the key properties of 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide?
2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 444.82 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[[4-(2,2-difluoroethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 130419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).