2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C19H17F4N5O2 — CID 170204639

IUPAC2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCC(F)Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1
InChIInChI=1S/C19H17F4N5O2/c1-12(20)6-15-3-2-13(7-24-15)10-28-17(29)5-4-16(27-28)14-8-25-18(26-9-14)30-11-19(21,22)23/h2-5,7-9,12H,6,10-11H2,1H3
InChIKeyPOXPMBONMOZHGU-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.99
Rot. Bonds7

About 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 170204639) has the molecular formula C19H17F4N5O2 and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID170204639
Molecular FormulaC19H17F4N5O2
Molecular Weight423.37 g/mol
Exact Mass423.13
IUPAC Name2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESCC(F)Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1
InChIInChI=1S/C19H17F4N5O2/c1-12(20)6-15-3-2-13(7-24-15)10-28-17(29)5-4-16(27-28)14-8-25-18(26-9-14)30-11-19(21,22)23/h2-5,7-9,12H,6,10-11H2,1H3
InChIKeyPOXPMBONMOZHGU-UHFFFAOYSA-N
XLogP2.99
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one with MolForge

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Related Compounds

2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
2-[(Z)-3-methylpent-2-enyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 174112849
2-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158844804
2-[[2-(difluoromethyl)-1,3-thiazol-5-yl]methyl]-6-[2-(2-fluoro-2-phosphanylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170284215
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-(1,3-thiazol-5-ylmethyl)pyridazin-3-one
CID 170283985
6-[2-(2,2-difluoropropoxy)pyrimidin-5-yl]-2-[[3-(methylsulfanylmethyl)-1,2-oxazol-5-yl]methyl]pyridazin-3-one
CID 170283966
5-bromo-2-chloropyrimidine;5-bromo-2-(2,2,2-trifluoroethoxy)pyrimidine;2-[(4-chlorophenyl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]boronic acid;3-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1H-pyridazin-6-one
CID 157230592
6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]-2-[(2-fluoro-6-phosphanylphenyl)methyl]pyridazin-3-one
CID 170316197
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
6-[2-(2,2-difluoro-2-iodoethoxy)pyrimidin-5-yl]-2-[(5-iodo-1,3-benzoxazol-2-yl)methyl]pyridazin-3-one
CID 170283963
2-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[[6-(1-fluoroethoxy)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one;2-[(3-fluorophenyl)methyl]-6-[2-(2-methylpyrrolidin-1-yl)pyrimidin-5-yl]pyridazin-3-one;2-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 159038442

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 170204639) is 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is CC(F)Cc1ccc(Cn2nc(-c3cnc(OCC(F)(F)F)nc3)ccc2=O)cn1.
What is the InChIKey of 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is POXPMBONMOZHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O2/c1-12(20)6-15-3-2-13(7-24-15)10-28-17(29)5-4-16(27-28)14-8-25-18(26-9-14)30-11-19(21,22)23/h2-5,7-9,12H,6,10-11H2,1H3.
What are the key properties of 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 423.37 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-fluoropropyl)-3-pyridinyl]methyl]-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 170204639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).