2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one

C20H17F4N5O — CID 159697521

IUPAC2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)nn1Cc1cccc(F)c1
InChIInChI=1S/C20H17F4N5O/c21-15-4-1-3-13(9-15)12-29-18(30)7-6-16(27-29)14-10-25-19(26-11-14)28-8-2-5-17(28)20(22,23)24/h1,3-4,6-7,9-11,17H,2,5,8,12H2/t17-/m1/s1
InChIKeyIUTXBBASAAODIZ-QGZVFWFLSA-N
MW419.38 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one

2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one (PubChem CID 159697521) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
PubChem CID159697521
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)nn1Cc1cccc(F)c1
InChIInChI=1S/C20H17F4N5O/c21-15-4-1-3-13(9-15)12-29-18(30)7-6-16(27-29)14-10-25-19(26-11-14)28-8-2-5-17(28)20(22,23)24/h1,3-4,6-7,9-11,17H,2,5,8,12H2/t17-/m1/s1
InChIKeyIUTXBBASAAODIZ-QGZVFWFLSA-N
XLogP3.42
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,4-difluorophenyl)methyl]-6-[2-[2-[fluoro-bis(phosphanyl)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 170316857
2-[(3-fluorophenyl)methyl]-6-[2-(2-methoxy-2-methylpropoxy)pyrimidin-5-yl]pyridazin-3-one
CID 158268340
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
6-[2-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-amine
CID 86727117
6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 7659905
2-[(3,5-difluorophenyl)methyl]-6-[2-(2,2-difluoro-2-phosphanylethoxy)pyrimidin-5-yl]pyridazin-3-one
CID 170316230
2-[(3-fluorophenyl)methyl]-6-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930955
6-[2-(3,3-difluoro-3-iodopropoxy)pyrimidin-5-yl]-2-[(5-fluoro-3-pyridinyl)methyl]pyridazin-3-one
CID 170204533
6-(3,5-difluorophenyl)-2-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484948
2-[(3-fluorophenyl)methyl]-6-[2-[(oxan-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930953
N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
CID 126930897
2-[(3-aminophenyl)methyl]-6-(3,5-difluorophenyl)pyridazin-3-one;ethane
CID 143480951

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one (CID 159697521) is 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one is O=c1ccc(-c2cnc(N3CCC[C@@H]3C(F)(F)F)nc2)nn1Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is IUTXBBASAAODIZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17F4N5O/c21-15-4-1-3-13(9-15)12-29-18(30)7-6-16(27-29)14-10-25-19(26-11-14)28-8-2-5-17(28)20(22,23)24/h1,3-4,6-7,9-11,17H,2,5,8,12H2/t17-/m1/s1.
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one?
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 419.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 159697521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).