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

C19H15ClF3N5O — CID 86281295

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-10-16-12(17(25-9-24-16)14-5-7-26-27-14)6-8-28(10)18(29)11-3-2-4-13(15(11)20)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,26,27)/t10-/m1/s1
InChIKeyCJGMJEYIRWOWHA-SNVBAGLBSA-N
MW421.81 g/mol
LogP4.30
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 86281295) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID86281295
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-10-16-12(17(25-9-24-16)14-5-7-26-27-14)6-8-28(10)18(29)11-3-2-4-13(15(11)20)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,26,27)/t10-/m1/s1
InChIKeyCJGMJEYIRWOWHA-SNVBAGLBSA-N
XLogP4.30
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 86281295) is [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is C[C@@H]1c2ncnc(-c3ccn[nH]3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is CJGMJEYIRWOWHA-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-10-16-12(17(25-9-24-16)14-5-7-26-27-14)6-8-28(10)18(29)11-3-2-4-13(15(11)20)19(21,22)23/h2-5,7,9-10H,6,8H2,1H3,(H,26,27)/t10-/m1/s1.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 421.81 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[(8R)-8-methyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 86281295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).