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

C20H16ClF4N5O4 — CID 146448152

IUPAC5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(nc(C(O)CO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C20H16ClF4N5O4/c21-16-13(6-26-29-18(16)33)30-4-3-10-12(7-30)27-17(14(32)8-31)28-19(10)34-15-2-1-9(22)5-11(15)20(23,24)25/h1-2,5-6,14,31-32H,3-4,7-8H2,(H,29,33)
InChIKeyZANLGJZYJIDVHI-UHFFFAOYSA-N
MW501.82 g/mol
LogP2.75
Rot. Bonds5

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

5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (PubChem CID 146448152) has the molecular formula C20H16ClF4N5O4 and a molecular weight of 501.82 g/mol. Its IUPAC name is 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
PubChem CID146448152
Molecular FormulaC20H16ClF4N5O4
Molecular Weight501.82 g/mol
Exact Mass501.08
IUPAC Name5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCc3c(nc(C(O)CO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C20H16ClF4N5O4/c21-16-13(6-26-29-18(16)33)30-4-3-10-12(7-30)27-17(14(32)8-31)28-19(10)34-15-2-1-9(22)5-11(15)20(23,24)25/h1-2,5-6,14,31-32H,3-4,7-8H2,(H,29,33)
InChIKeyZANLGJZYJIDVHI-UHFFFAOYSA-N
XLogP2.75
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.82
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one (CID 146448152) is 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCc3c(nc(C(O)CO)nc3Oc3ccc(F)cc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
The InChIKey is ZANLGJZYJIDVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N5O4/c21-16-13(6-26-29-18(16)33)30-4-3-10-12(7-30)27-17(14(32)8-31)28-19(10)34-15-2-1-9(22)5-11(15)20(23,24)25/h1-2,5-6,14,31-32H,3-4,7-8H2,(H,29,33).
What are the key properties of 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one has a molecular weight of 501.82 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-(1,2-dihydroxyethyl)-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 146448152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).