2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

C18H13Cl2F3N6O3S — CID 25159730

IUPAC2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl
InChIInChI=1S/C18H13Cl2F3N6O3S/c1-7(28-15(31)13-12(20)16(32-2)27-6-26-13)17-25-5-10(33-17)14(30)29-11-3-8(18(21,22)23)9(19)4-24-11/h3-7H,1-2H3,(H,28,31)(H,24,29,30)
InChIKeyLTZJJTHISFTDPR-UHFFFAOYSA-N
MW521.31 g/mol
LogP4.41
Rot. Bonds6

About 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide

2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 25159730) has the molecular formula C18H13Cl2F3N6O3S and a molecular weight of 521.31 g/mol. Its IUPAC name is 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
PubChem CID25159730
Molecular FormulaC18H13Cl2F3N6O3S
Molecular Weight521.31 g/mol
Exact Mass520.01
IUPAC Name2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
SMILESCOc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl
InChIInChI=1S/C18H13Cl2F3N6O3S/c1-7(28-15(31)13-12(20)16(32-2)27-6-26-13)17-25-5-10(33-17)14(30)29-11-3-8(18(21,22)23)9(19)4-24-11/h3-7H,1-2H3,(H,28,31)(H,24,29,30)
InChIKeyLTZJJTHISFTDPR-UHFFFAOYSA-N
XLogP4.41
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.31
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 25159730) is 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is COc1ncnc(C(=O)NC(C)c2ncc(C(=O)Nc3cc(C(F)(F)F)c(Cl)cn3)s2)c1Cl.
What is the InChIKey of 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LTZJJTHISFTDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N6O3S/c1-7(28-15(31)13-12(20)16(32-2)27-6-26-13)17-25-5-10(33-17)14(30)29-11-3-8(18(21,22)23)9(19)4-24-11/h3-7H,1-2H3,(H,28,31)(H,24,29,30).
What are the key properties of 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide?
2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 521.31 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-chloro-6-methoxypyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25159730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).