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

C23H18F3N5O3 — CID 58182591

IUPAC4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C23H18F3N5O3/c1-11(6-18(32)21-14-3-5-20(33)30-22(14)28-10-27-21)16-9-19(34-31-16)17-8-12-7-13(23(24,25)26)2-4-15(12)29-17/h2,4,7,9-11H,3,5-6,8H2,1H3,(H,27,28,30,33)/t11-/m0/s1
InChIKeyFVIQMFGBDZBKTL-NSHDSACASA-N
MW469.42 g/mol
LogP4.42
Rot. Bonds5

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

4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182591) has the molecular formula C23H18F3N5O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182591
Molecular FormulaC23H18F3N5O3
Molecular Weight469.42 g/mol
Exact Mass469.14
IUPAC Name4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
InChIInChI=1S/C23H18F3N5O3/c1-11(6-18(32)21-14-3-5-20(33)30-22(14)28-10-27-21)16-9-19(34-31-16)17-8-12-7-13(23(24,25)26)2-4-15(12)29-17/h2,4,7,9-11H,3,5-6,8H2,1H3,(H,27,28,30,33)/t11-/m0/s1
InChIKeyFVIQMFGBDZBKTL-NSHDSACASA-N
XLogP4.42
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[4-[[[6-(3,5-dimethyl-4-isoxazolyl)-4-quinazolinyl]amino]methyl]phenyl]acetamide
CID 17757086
1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-N-(2-methylphenyl)piperidine-3-carboxamide
CID 20924828
N-[(3,4-difluorophenyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-amine
CID 16759567
3-[4-(dimethylamino)phenyl]-N-[2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
CID 156368946
N-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2738152
N-[4-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]pyrimidin-2-yl]acetamide
CID 2745751
N-[2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-4-yl]amino]ethyl]acetamide
CID 3232940
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-piperidin-4-ylquinazolin-4-amine
CID 3233101
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-phenylquinazolin-4-amine
CID 3234707
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(4-fluorophenyl)quinazolin-4-amine
CID 3235305
N-(2-ethylphenyl)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 20924830
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 16759568

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182591) is 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.
What is the InChIKey of 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FVIQMFGBDZBKTL-NSHDSACASA-N. The full InChI is InChI=1S/C23H18F3N5O3/c1-11(6-18(32)21-14-3-5-20(33)30-22(14)28-10-27-21)16-9-19(34-31-16)17-8-12-7-13(23(24,25)26)2-4-15(12)29-17/h2,4,7,9-11H,3,5-6,8H2,1H3,(H,27,28,30,33)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 469.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).