[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C20H17F4N5O — CID 86282775

IUPAC[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C20H17F4N5O/c1-10-8-13-16(26-11(2)27-18(13)15-6-7-25-28-15)9-29(10)19(30)12-4-3-5-14(17(12)21)20(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,28)/t10-/m0/s1
InChIKeyKQFUVCDJYBVSHT-JTQLQIEISA-N
MW419.38 g/mol
LogP3.92
Rot. Bonds2

About [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 86282775) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID86282775
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1F)C2
InChIInChI=1S/C20H17F4N5O/c1-10-8-13-16(26-11(2)27-18(13)15-6-7-25-28-15)9-29(10)19(30)12-4-3-5-14(17(12)21)20(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,28)/t10-/m0/s1
InChIKeyKQFUVCDJYBVSHT-JTQLQIEISA-N
XLogP3.92
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 86282775) is [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1F)C2.
What is the InChIKey of [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is KQFUVCDJYBVSHT-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F4N5O/c1-10-8-13-16(26-11(2)27-18(13)15-6-7-25-28-15)9-29(10)19(30)12-4-3-5-14(17(12)21)20(22,23)24/h3-7,10H,8-9H2,1-2H3,(H,25,28)/t10-/m0/s1.
What are the key properties of [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 419.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86282775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).