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

C18H13F4N5O — CID 86281294

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCc2c(ncnc2-c2ccn[nH]2)C1
InChIInChI=1S/C18H13F4N5O/c19-15-11(2-1-3-12(15)18(20,21)22)17(28)27-7-5-10-14(8-27)23-9-24-16(10)13-4-6-25-26-13/h1-4,6,9H,5,7-8H2,(H,25,26)
InChIKeyZSEKDCKVGODNDJ-UHFFFAOYSA-N
MW391.33 g/mol
LogP3.22
Rot. Bonds2

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

[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 86281294) has the molecular formula C18H13F4N5O and a molecular weight of 391.33 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID86281294
Molecular FormulaC18H13F4N5O
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCc2c(ncnc2-c2ccn[nH]2)C1
InChIInChI=1S/C18H13F4N5O/c19-15-11(2-1-3-12(15)18(20,21)22)17(28)27-7-5-10-14(8-27)23-9-24-16(10)13-4-6-25-26-13/h1-4,6,9H,5,7-8H2,(H,25,26)
InChIKeyZSEKDCKVGODNDJ-UHFFFAOYSA-N
XLogP3.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 86281294) is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is O=C(c1cccc(C(F)(F)F)c1F)N1CCc2c(ncnc2-c2ccn[nH]2)C1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is ZSEKDCKVGODNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O/c19-15-11(2-1-3-12(15)18(20,21)22)17(28)27-7-5-10-14(8-27)23-9-24-16(10)13-4-6-25-26-13/h1-4,6,9H,5,7-8H2,(H,25,26).
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 391.33 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 86281294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).