2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C17H12ClF3N6O3S — CID 129091105

IUPAC2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncncc1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C17H12ClF3N6O3S/c1-7(26-15(30)13-9(18)3-22-6-25-13)16-24-5-11(31-16)14(29)27-12-2-8(17(19,20)21)10(28)4-23-12/h2-7,28H,1H3,(H,26,30)(H,23,27,29)
InChIKeySOTSLXCEMSLVCA-UHFFFAOYSA-N
MW472.84 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091105) has the molecular formula C17H12ClF3N6O3S and a molecular weight of 472.84 g/mol. Its IUPAC name is 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID129091105
Molecular FormulaC17H12ClF3N6O3S
Molecular Weight472.84 g/mol
Exact Mass472.03
IUPAC Name2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncncc1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1
InChIInChI=1S/C17H12ClF3N6O3S/c1-7(26-15(30)13-9(18)3-22-6-25-13)16-24-5-11(31-16)14(29)27-12-2-8(17(19,20)21)10(28)4-23-12/h2-7,28H,1H3,(H,26,30)(H,23,27,29)
InChIKeySOTSLXCEMSLVCA-UHFFFAOYSA-N
XLogP3.45
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.84
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 129091105) is 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncncc1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(O)cn2)s1.
What is the InChIKey of 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SOTSLXCEMSLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O3S/c1-7(26-15(30)13-9(18)3-22-6-25-13)16-24-5-11(31-16)14(29)27-12-2-8(17(19,20)21)10(28)4-23-12/h2-7,28H,1H3,(H,26,30)(H,23,27,29).
What are the key properties of 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 472.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).