6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C28H24F4N6O2 — CID 169219698

IUPAC6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccc(C4CC4)cc23)ccc1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H24F4N6O2/c29-23-6-1-16(12-24-21-13-18(17-2-3-17)4-5-20(21)25(39)36-35-24)11-22(23)26(40)37-7-9-38(10-8-37)27-33-14-19(15-34-27)28(30,31)32/h1,4-6,11,13-15,17H,2-3,7-10,12H2,(H,36,39)
InChIKeyIEGXGEZGOAYXMT-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.30
Rot. Bonds5

About 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 169219698) has the molecular formula C28H24F4N6O2 and a molecular weight of 552.53 g/mol. Its IUPAC name is 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID169219698
Molecular FormulaC28H24F4N6O2
Molecular Weight552.53 g/mol
Exact Mass552.19
IUPAC Name6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccc(C4CC4)cc23)ccc1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C28H24F4N6O2/c29-23-6-1-16(12-24-21-13-18(17-2-3-17)4-5-20(21)25(39)36-35-24)11-22(23)26(40)37-7-9-38(10-8-37)27-33-14-19(15-34-27)28(30,31)32/h1,4-6,11,13-15,17H,2-3,7-10,12H2,(H,36,39)
InChIKeyIEGXGEZGOAYXMT-UHFFFAOYSA-N
XLogP4.30
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 169219698) is 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccc(C4CC4)cc23)ccc1F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IEGXGEZGOAYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O2/c29-23-6-1-16(12-24-21-13-18(17-2-3-17)4-5-20(21)25(39)36-35-24)11-22(23)26(40)37-7-9-38(10-8-37)27-33-14-19(15-34-27)28(30,31)32/h1,4-6,11,13-15,17H,2-3,7-10,12H2,(H,36,39).
What are the key properties of 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 552.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 169219698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).