N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide

C23H16ClF3N6O2S — CID 160668696

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C23H16ClF3N6O2S/c1-12(6-18(34)17-8-16(31-11-32-17)13-2-4-28-5-3-13)22-30-10-19(36-22)21(35)33-20-7-14(23(25,26)27)15(24)9-29-20/h2-5,7-12H,6H2,1H3,(H,29,33,35)/t12-/m1/s1
InChIKeyRMQKZPKNZAUOKH-GFCCVEGCSA-N
MW532.94 g/mol
LogP5.69
Rot. Bonds7

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 160668696) has the molecular formula C23H16ClF3N6O2S and a molecular weight of 532.94 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID160668696
Molecular FormulaC23H16ClF3N6O2S
Molecular Weight532.94 g/mol
Exact Mass532.07
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C23H16ClF3N6O2S/c1-12(6-18(34)17-8-16(31-11-32-17)13-2-4-28-5-3-13)22-30-10-19(36-22)21(35)33-20-7-14(23(25,26)27)15(24)9-29-20/h2-5,7-12H,6H2,1H3,(H,29,33,35)/t12-/m1/s1
InChIKeyRMQKZPKNZAUOKH-GFCCVEGCSA-N
XLogP5.69
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide (CID 160668696) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide is C[C@H](CC(=O)c1cc(-c2ccncc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is RMQKZPKNZAUOKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2S/c1-12(6-18(34)17-8-16(31-11-32-17)13-2-4-28-5-3-13)22-30-10-19(36-22)21(35)33-20-7-14(23(25,26)27)15(24)9-29-20/h2-5,7-12H,6H2,1H3,(H,29,33,35)/t12-/m1/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 532.94 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 160668696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).