[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone

C24H22F4N4O — CID 163575590

IUPAC[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(NC2(C(F)(F)F)CCC2)C1
InChIInChI=1S/C24H22F4N4O/c25-20-7-6-15(11-21-18-5-2-1-4-16(18)12-29-31-21)10-19(20)22(33)32-13-17(14-32)30-23(8-3-9-23)24(26,27)28/h1-2,4-7,10,12,17,30H,3,8-9,11,13-14H2
InChIKeyGDEMDAQIDQIIEX-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.26
Rot. Bonds5

About [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone (PubChem CID 163575590) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
PubChem CID163575590
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone
SMILESO=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(NC2(C(F)(F)F)CCC2)C1
InChIInChI=1S/C24H22F4N4O/c25-20-7-6-15(11-21-18-5-2-1-4-16(18)12-29-31-21)10-19(20)22(33)32-13-17(14-32)30-23(8-3-9-23)24(26,27)28/h1-2,4-7,10,12,17,30H,3,8-9,11,13-14H2
InChIKeyGDEMDAQIDQIIEX-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 174800688
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(1-hydroxypropan-2-ylamino)azetidin-1-yl]methanone
CID 175835453
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-(pyridin-4-ylmethylamino)azetidin-1-yl]methanone
CID 174969691
[3-(cyclopropylamino)pyrrolidin-1-yl]-[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]methanone
CID 174969699
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[methyl(pyridin-2-ylmethyl)amino]azetidin-1-yl]methanone
CID 163894657
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[(3S)-3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidin-1-yl]methanone
CID 175329938
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
[4-(1H-imidazo[4,5-b]pyridin-5-yl)piperazin-1-yl]-[5-(phthalazin-1-ylmethyl)-2-(trifluoromethyl)phenyl]methanone
CID 154005567
4-[[3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 56832818
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 78899109
[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methylcarbamic acid
CID 175389353
4-[5-[(4,5-dimethylpyridazin-3-yl)methyl]-2-fluorobenzoyl]-1-(2-phenylethyl)piperazin-2-one
CID 90894652

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone?
The IUPAC name of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone (CID 163575590) is [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone is O=C(c1cc(Cc2nncc3ccccc23)ccc1F)N1CC(NC2(C(F)(F)F)CCC2)C1.
What is the InChIKey of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone?
The InChIKey is GDEMDAQIDQIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O/c25-20-7-6-15(11-21-18-5-2-1-4-16(18)12-29-31-21)10-19(20)22(33)32-13-17(14-32)30-23(8-3-9-23)24(26,27)28/h1-2,4-7,10,12,17,30H,3,8-9,11,13-14H2.
What are the key properties of [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone?
[2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone has a molecular weight of 458.46 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(phthalazin-1-ylmethyl)phenyl]-[3-[[1-(trifluoromethyl)cyclobutyl]amino]azetidin-1-yl]methanone is sourced from PubChem (CID 163575590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).