4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C23H19F3N4O3S — CID 58182676

IUPAC4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C23H19F3N4O3S/c1-12(7-17(32)20-15-5-6-19(33)30-21(15)29-11-28-20)22-27-10-18(34-22)16(31)9-13-3-2-4-14(8-13)23(24,25)26/h2-4,8,10-12H,5-7,9H2,1H3,(H,28,29,30,33)/t12-/m0/s1
InChIKeyBVHJORQRLPFUHY-LBPRGKRZSA-N
MW488.49 g/mol
LogP4.64
Rot. Bonds7

About 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182676) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182676
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C23H19F3N4O3S/c1-12(7-17(32)20-15-5-6-19(33)30-21(15)29-11-28-20)22-27-10-18(34-22)16(31)9-13-3-2-4-14(8-13)23(24,25)26/h2-4,8,10-12H,5-7,9H2,1H3,(H,28,29,30,33)/t12-/m0/s1
InChIKeyBVHJORQRLPFUHY-LBPRGKRZSA-N
XLogP4.64
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

(7R)-2-amino-7-[4-fluoro-2-(2-methoxy-1,3-thiazol-5-yl)phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
CID 57462516
N-[3-[(1R)-1-[(8-carbamoylquinazolin-4-yl)amino]ethyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 66762900
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341625
2-(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)-N-[4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 49780710
2-(1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl)-N-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 49780712
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]methyl]-1,3-thiazole-5-carboxamide
CID 57537848
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57537898
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[1-[(8-oxo-5,6,7,9-tetrahydropyrimido[4,5-b]azepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57538097
N-(6-tert-butylpyrimidin-4-yl)-2-[1-[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569316
2-[1-[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 57569529
N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(6-phenylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57569552
6-(2-oxo-1H-pyridin-3-yl)-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]pyrimidine-4-carboxamide
CID 57569619

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182676) is 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BVHJORQRLPFUHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-12(7-17(32)20-15-5-6-19(33)30-21(15)29-11-28-20)22-27-10-18(34-22)16(31)9-13-3-2-4-14(8-13)23(24,25)26/h2-4,8,10-12H,5-7,9H2,1H3,(H,28,29,30,33)/t12-/m0/s1.
What are the key properties of 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 488.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[5-[2-[3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).