N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C22H14ClF6N7O2S — CID 153036260

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H14ClF6N7O2S/c1-9(2-14(37)12-4-13(34-8-33-12)18-31-7-16(35-18)22(27,28)29)20-32-6-15(39-20)19(38)36-17-3-10(21(24,25)26)11(23)5-30-17/h3-9H,2H2,1H3,(H,31,35)(H,30,36,38)/t9-/m0/s1
InChIKeyVEUMKKBEPKCNEB-VIFPVBQESA-N
MW589.91 g/mol
LogP6.04
Rot. Bonds7

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 153036260) has the molecular formula C22H14ClF6N7O2S and a molecular weight of 589.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
PubChem CID153036260
Molecular FormulaC22H14ClF6N7O2S
Molecular Weight589.91 g/mol
Exact Mass589.05
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H](CC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C22H14ClF6N7O2S/c1-9(2-14(37)12-4-13(34-8-33-12)18-31-7-16(35-18)22(27,28)29)20-32-6-15(39-20)19(38)36-17-3-10(21(24,25)26)11(23)5-30-17/h3-9H,2H2,1H3,(H,31,35)(H,30,36,38)/t9-/m0/s1
InChIKeyVEUMKKBEPKCNEB-VIFPVBQESA-N
XLogP6.04
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Tovorafenib
CID 25161177
6-Amino-5-chloro-N-[(1S)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide
CID 25161176
2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419716
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)methyl]-1,3-thiazole-5-carboxamide
CID 25110834
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25113670
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25151059
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1S)-1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25151251
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-(7H-purine-6-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 25152225
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(9-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152418
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152419
N-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidine-7-carboxamide
CID 25152420
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152421

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 153036260) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is C[C@@H](CC(=O)c1cc(-c2ncc(C(F)(F)F)[nH]2)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-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is VEUMKKBEPKCNEB-VIFPVBQESA-N. The full InChI is InChI=1S/C22H14ClF6N7O2S/c1-9(2-14(37)12-4-13(34-8-33-12)18-31-7-16(35-18)22(27,28)29)20-32-6-15(39-20)19(38)36-17-3-10(21(24,25)26)11(23)5-30-17/h3-9H,2H2,1H3,(H,31,35)(H,30,36,38)/t9-/m0/s1.
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 589.91 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 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-[(2S)-4-oxo-4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153036260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).