3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine

C26H28F3N5 — CID 169194932

IUPAC3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
SMILESC=C1N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3cc2N1C1CCCC1
InChIInChI=1S/C26H28F3N5/c1-15(18-8-7-9-19(12-18)26(27,28)29)30-25-22-14-24-23(13-21(22)16(2)31-32-25)33(4)17(3)34(24)20-10-5-6-11-20/h7-9,12-15,20H,3,5-6,10-11H2,1-2,4H3,(H,30,32)/t15-/m1/s1
InChIKeyJBQDKINFLVVRKX-OAHLLOKOSA-N
MW467.54 g/mol
LogP6.80
Rot. Bonds4

About 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine

3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine (PubChem CID 169194932) has the molecular formula C26H28F3N5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine.

Molecular Properties

Compound Name3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
PubChem CID169194932
Molecular FormulaC26H28F3N5
Molecular Weight467.54 g/mol
Exact Mass467.23
IUPAC Name3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
SMILESC=C1N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3cc2N1C1CCCC1
InChIInChI=1S/C26H28F3N5/c1-15(18-8-7-9-19(12-18)26(27,28)29)30-25-22-14-24-23(13-21(22)16(2)31-32-25)33(4)17(3)34(24)20-10-5-6-11-20/h7-9,12-15,20H,3,5-6,10-11H2,1-2,4H3,(H,30,32)/t15-/m1/s1
InChIKeyJBQDKINFLVVRKX-OAHLLOKOSA-N
XLogP6.80
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclopropylmethyl)-1,8-dimethyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-2-one
CID 169194547
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
CID 168985278
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194859
8'-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[cyclopentane-1,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194694
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194833
2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
CID 169194671
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194772
8'-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1',5'-dimethylspiro[oxane-4,3'-pyrrolo[3,2-g]phthalazine]-2'-one
CID 169194697
N,N-dimethyl-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]azetidine-3-carboxamide
CID 170112647
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine?
The IUPAC name of 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine (CID 169194932) is 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine.
What is the SMILES notation for 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine?
The canonical SMILES for 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine is C=C1N(C)c2cc3c(C)nnc(N[C@H](C)c4cccc(C(F)(F)F)c4)c3cc2N1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine?
The InChIKey is JBQDKINFLVVRKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28F3N5/c1-15(18-8-7-9-19(12-18)26(27,28)29)30-25-22-14-24-23(13-21(22)16(2)31-32-25)33(4)17(3)34(24)20-10-5-6-11-20/h7-9,12-15,20H,3,5-6,10-11H2,1-2,4H3,(H,30,32)/t15-/m1/s1.
What are the key properties of 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine?
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine has a molecular weight of 467.54 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine is sourced from PubChem (CID 169194932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).