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

C22H16F3N5O3 — CID 58182682

IUPAC4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1CCc2c(ncnc2C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)no2)N1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)12-1-4-15-11(7-12)8-16(28-15)17-9-13(33-30-17)2-5-18(31)20-14-3-6-19(32)29-21(14)27-10-26-20/h1,4,7,9-10H,2-3,5-6,8H2,(H,26,27,29,32)
InChIKeyWHDVQUQQCJCOMU-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.86
Rot. Bonds5

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

4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182682) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182682
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=C1CCc2c(ncnc2C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)no2)N1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)12-1-4-15-11(7-12)8-16(28-15)17-9-13(33-30-17)2-5-18(31)20-14-3-6-19(32)29-21(14)27-10-26-20/h1,4,7,9-10H,2-3,5-6,8H2,(H,26,27,29,32)
InChIKeyWHDVQUQQCJCOMU-UHFFFAOYSA-N
XLogP3.86
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-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
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 16759568
3-[5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 16669866
N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11353172
8-[(2-methoxy-4,6-dimethylphenyl)methyl]-4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58182525
5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
CID 58182539
4-[(3S)-3-[3-[5-(trifluoromethylsulfonyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182545
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182547
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-c]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182565
4-[(3S)-3-[3-[5-(trifluoromethoxy)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182576
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 58182587
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182682) is 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is O=C1CCc2c(ncnc2C(=O)CCc2cc(C3=Nc4ccc(C(F)(F)F)cc4C3)no2)N1.
What is the InChIKey of 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WHDVQUQQCJCOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)12-1-4-15-11(7-12)8-16(28-15)17-9-13(33-30-17)2-5-18(31)20-14-3-6-19(32)29-21(14)27-10-26-20/h1,4,7,9-10H,2-3,5-6,8H2,(H,26,27,29,32).
What are the key properties of 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 455.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]propanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).