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

C20H16ClF4N5O — CID 86282635

IUPAC[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
InChIKeyCZKWYOUDWZFCQV-SECBINFHSA-N
MW453.83 g/mol
LogP4.57
Rot. Bonds2

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

[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 86282635) has the molecular formula C20H16ClF4N5O and a molecular weight of 453.83 g/mol. Its IUPAC name is [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID86282635
Molecular FormulaC20H16ClF4N5O
Molecular Weight453.83 g/mol
Exact Mass453.10
IUPAC Name[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2
InChIInChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
InChIKeyCZKWYOUDWZFCQV-SECBINFHSA-N
XLogP4.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 86282635) is [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-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-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2.
What is the InChIKey of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is CZKWYOUDWZFCQV-SECBINFHSA-N. The full InChI is InChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1.
What are the key properties of [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 453.83 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-3-(trifluoromethyl)phenyl]-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 86282635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).