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

C23H17ClF3N7O3S — CID 25160137

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)ccn1
InChIInChI=1S/C23H17ClF3N7O3S/c1-11(33-20(35)16-7-15(31-10-32-16)12-3-4-28-19(5-12)37-2)22-30-9-17(38-22)21(36)34-18-6-13(23(25,26)27)14(24)8-29-18/h3-11H,1-2H3,(H,33,35)(H,29,34,36)
InChIKeyLBGSFHJMTTXKOY-UHFFFAOYSA-N
MW563.95 g/mol
LogP4.81
Rot. Bonds7

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160137) has the molecular formula C23H17ClF3N7O3S and a molecular weight of 563.95 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25160137
Molecular FormulaC23H17ClF3N7O3S
Molecular Weight563.95 g/mol
Exact Mass563.08
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)ccn1
InChIInChI=1S/C23H17ClF3N7O3S/c1-11(33-20(35)16-7-15(31-10-32-16)12-3-4-28-19(5-12)37-2)22-30-9-17(38-22)21(36)34-18-6-13(23(25,26)27)14(24)8-29-18/h3-11H,1-2H3,(H,33,35)(H,29,34,36)
InChIKeyLBGSFHJMTTXKOY-UHFFFAOYSA-N
XLogP4.81
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160137) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is COc1cc(-c2cc(C(=O)NC(C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)ccn1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LBGSFHJMTTXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O3S/c1-11(33-20(35)16-7-15(31-10-32-16)12-3-4-28-19(5-12)37-2)22-30-9-17(38-22)21(36)34-18-6-13(23(25,26)27)14(24)8-29-18/h3-11H,1-2H3,(H,33,35)(H,29,34,36).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 563.95 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2-methoxy-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).