1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one

C24H23F4N5O — CID 46951457

IUPAC1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc(F)cc3C(F)(F)F)c2C1
InChIInChI=1S/C24H23F4N5O/c1-23(2,3)22(34)33-11-8-18-16(13-33)21(32-20(30-18)14-6-9-29-10-7-14)31-19-5-4-15(25)12-17(19)24(26,27)28/h4-7,9-10,12H,8,11,13H2,1-3H3,(H,30,31,32)
InChIKeyDZVZAZLYJFZFQE-UHFFFAOYSA-N
MW473.47 g/mol
LogP5.37
Rot. Bonds3

About 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one

1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (PubChem CID 46951457) has the molecular formula C24H23F4N5O and a molecular weight of 473.47 g/mol. Its IUPAC name is 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
PubChem CID46951457
Molecular FormulaC24H23F4N5O
Molecular Weight473.47 g/mol
Exact Mass473.18
IUPAC Name1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc(F)cc3C(F)(F)F)c2C1
InChIInChI=1S/C24H23F4N5O/c1-23(2,3)22(34)33-11-8-18-16(13-33)21(32-20(30-18)14-6-9-29-10-7-14)31-19-5-4-15(25)12-17(19)24(26,27)28/h4-7,9-10,12H,8,11,13H2,1-3H3,(H,30,31,32)
InChIKeyDZVZAZLYJFZFQE-UHFFFAOYSA-N
XLogP5.37
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one (CID 46951457) is 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3ccc(F)cc3C(F)(F)F)c2C1.
What is the InChIKey of 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
The InChIKey is DZVZAZLYJFZFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O/c1-23(2,3)22(34)33-11-8-18-16(13-33)21(32-20(30-18)14-6-9-29-10-7-14)31-19-5-4-15(25)12-17(19)24(26,27)28/h4-7,9-10,12H,8,11,13H2,1-3H3,(H,30,31,32).
What are the key properties of 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one?
1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one has a molecular weight of 473.47 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-2-(trifluoromethyl)anilino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 46951457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).