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

C23H20ClF4N5O3 — CID 146448019

IUPAC4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C23H20ClF4N5O3/c24-20-17(10-31-33(22(20)34)19-3-1-2-8-35-19)32-7-6-14-16(11-32)29-12-30-21(14)36-18-5-4-13(25)9-15(18)23(26,27)28/h4-5,9-10,12,19H,1-3,6-8,11H2
InChIKeyYQKUOLBTDGPQBH-UHFFFAOYSA-N
MW525.89 g/mol
LogP4.90
Rot. Bonds4

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

4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 146448019) has the molecular formula C23H20ClF4N5O3 and a molecular weight of 525.89 g/mol. Its IUPAC name is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
PubChem CID146448019
Molecular FormulaC23H20ClF4N5O3
Molecular Weight525.89 g/mol
Exact Mass525.12
IUPAC Name4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1
InChIInChI=1S/C23H20ClF4N5O3/c24-20-17(10-31-33(22(20)34)19-3-1-2-8-35-19)32-7-6-14-16(11-32)29-12-30-21(14)36-18-5-4-13(25)9-15(18)23(26,27)28/h4-5,9-10,12,19H,1-3,6-8,11H2
InChIKeyYQKUOLBTDGPQBH-UHFFFAOYSA-N
XLogP4.90
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one (CID 146448019) is 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is O=c1c(Cl)c(N2CCc3c(ncnc3Oc3ccc(F)cc3C(F)(F)F)C2)cnn1C1CCCCO1.
What is the InChIKey of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is YQKUOLBTDGPQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N5O3/c24-20-17(10-31-33(22(20)34)19-3-1-2-8-35-19)32-7-6-14-16(11-32)29-12-30-21(14)36-18-5-4-13(25)9-15(18)23(26,27)28/h4-5,9-10,12,19H,1-3,6-8,11H2.
What are the key properties of 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one?
4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 525.89 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 146448019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).