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

C22H14ClF3N6O2S — CID 146763330

IUPACN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESO=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(-c2cccnc2)ncn1
InChIInChI=1S/C22H14ClF3N6O2S/c23-14-9-28-19(6-13(14)22(24,25)26)32-21(34)18-10-29-20(35-18)4-3-17(33)16-7-15(30-11-31-16)12-2-1-5-27-8-12/h1-2,5-11H,3-4H2,(H,28,32,34)
InChIKeyRPVWNHLXLBQDOO-UHFFFAOYSA-N
MW518.91 g/mol
LogP5.13
Rot. Bonds7

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide (PubChem CID 146763330) has the molecular formula C22H14ClF3N6O2S and a molecular weight of 518.91 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide
PubChem CID146763330
Molecular FormulaC22H14ClF3N6O2S
Molecular Weight518.91 g/mol
Exact Mass518.05
IUPAC NameN-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESO=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(-c2cccnc2)ncn1
InChIInChI=1S/C22H14ClF3N6O2S/c23-14-9-28-19(6-13(14)22(24,25)26)32-21(34)18-10-29-20(35-18)4-3-17(33)16-7-15(30-11-31-16)12-2-1-5-27-8-12/h1-2,5-11H,3-4H2,(H,28,32,34)
InChIKeyRPVWNHLXLBQDOO-UHFFFAOYSA-N
XLogP5.13
TPSA110.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.91
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Tovorafenib
CID 25161177
3-Amino-N-[4-[6-amino-2-(trifluoromethyl)-4-pyrimidinyl]-3-pyridinyl]-6-(2-thiazolyl)-2-pyridinecarboxamide
CID 69047229
6-Amino-5-chloro-N-[(1S)-1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]carbonyl]-2-thiazolyl]ethyl]-4-pyrimidinecarboxamide
CID 25161176
6-(4-carbamoylpiperidin-1-yl)-5-chloro-N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)nicotinamide
CID 44565185
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
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(4-oxopiperidin-1-yl)pyridine-3-carboxamide
CID 15949824
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 15950246
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-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152613

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide (CID 146763330) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide is O=C(CCc1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1)c1cc(-c2cccnc2)ncn1.
What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RPVWNHLXLBQDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N6O2S/c23-14-9-28-19(6-13(14)22(24,25)26)32-21(34)18-10-29-20(35-18)4-3-17(33)16-7-15(30-11-31-16)12-2-1-5-27-8-12/h1-2,5-11H,3-4H2,(H,28,32,34).
What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide?
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 518.91 g/mol, XLogP of 5.13, 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-[3-oxo-3-(6-pyridin-3-ylpyrimidin-4-yl)propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146763330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).