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

C19H14ClF4N5O — CID 155698008

IUPAC5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(Cc4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c20-17-16(7-27-28-18(17)30)29-4-3-12-14(25-9-26-15(12)8-29)5-10-1-2-11(21)6-13(10)19(22,23)24/h1-2,6-7,9H,3-5,8H2,(H,28,30)
InChIKeyGASXGDAZEMBVKY-UHFFFAOYSA-N
MW439.80 g/mol
LogP3.52
Rot. Bonds3

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

5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 155698008) has the molecular formula C19H14ClF4N5O and a molecular weight of 439.80 g/mol. Its IUPAC name is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID155698008
Molecular FormulaC19H14ClF4N5O
Molecular Weight439.80 g/mol
Exact Mass439.08
IUPAC Name5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(Cc4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl
InChIInChI=1S/C19H14ClF4N5O/c20-17-16(7-27-28-18(17)30)29-4-3-12-14(25-9-26-15(12)8-29)5-10-1-2-11(21)6-13(10)19(22,23)24/h1-2,6-7,9H,3-5,8H2,(H,28,30)
InChIKeyGASXGDAZEMBVKY-UHFFFAOYSA-N
XLogP3.52
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 155698008) is 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(Cc4ccc(F)cc4C(F)(F)F)ncnc3C2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is GASXGDAZEMBVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N5O/c20-17-16(7-27-28-18(17)30)29-4-3-12-14(25-9-26-15(12)8-29)5-10-1-2-11(21)6-13(10)19(22,23)24/h1-2,6-7,9H,3-5,8H2,(H,28,30).
What are the key properties of 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 439.80 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 155698008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).