6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid

C19H13ClF3N5O4S — CID 149117883

IUPAC6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid
SMILESCC(CC(=O)c1cc(C(=O)O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H13ClF3N5O4S/c1-8(2-13(29)11-4-12(18(31)32)27-7-26-11)17-25-6-14(33-17)16(30)28-15-3-9(19(21,22)23)10(20)5-24-15/h3-8H,2H2,1H3,(H,31,32)(H,24,28,30)
InChIKeyQYXWFDGCZYFDQK-UHFFFAOYSA-N
MW499.86 g/mol
LogP4.33
Rot. Bonds7

About 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid

6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid (PubChem CID 149117883) has the molecular formula C19H13ClF3N5O4S and a molecular weight of 499.86 g/mol. Its IUPAC name is 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid
PubChem CID149117883
Molecular FormulaC19H13ClF3N5O4S
Molecular Weight499.86 g/mol
Exact Mass499.03
IUPAC Name6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid
SMILESCC(CC(=O)c1cc(C(=O)O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C19H13ClF3N5O4S/c1-8(2-13(29)11-4-12(18(31)32)27-7-26-11)17-25-6-14(33-17)16(30)28-15-3-9(19(21,22)23)10(20)5-24-15/h3-8H,2H2,1H3,(H,31,32)(H,24,28,30)
InChIKeyQYXWFDGCZYFDQK-UHFFFAOYSA-N
XLogP4.33
TPSA135.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.86
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(5-hydroxypentyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569320
1-[6-[[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 57569377
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569444
2-[[5-Chloro-6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]acetic acid
CID 57569451
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[1-[[6-(4-hydroxybutyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569456
2-[1-[[5-chloro-6-(5-hydroxypentyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 57569573
6-[[(1R)-1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamoyl]pyrimidine-4-carboxylic acid
CID 57569583
2-[1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 57569903
2-[1-[[5-chloro-6-(4-hydroxybutyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 57569909
6-[1-[5-[[5-Chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidine-4-carboxylic acid
CID 57570037
4-[(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182603
6-[1-[5-[[5-Chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]-5-fluoropyrimidine-4-carboxylic acid
CID 117777135

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid (CID 149117883) is 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid is CC(CC(=O)c1cc(C(=O)O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid?
The InChIKey is QYXWFDGCZYFDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O4S/c1-8(2-13(29)11-4-12(18(31)32)27-7-26-11)17-25-6-14(33-17)16(30)28-15-3-9(19(21,22)23)10(20)5-24-15/h3-8H,2H2,1H3,(H,31,32)(H,24,28,30).
What are the key properties of 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid?
6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid has a molecular weight of 499.86 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 149117883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).