2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite

C22H21F3IN5O2 — CID 169194671

IUPAC2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cc12)n(CCOI)c(=O)n3C
InChIInChI=1S/C22H21F3IN5O2/c1-12(14-5-4-6-15(9-14)22(23,24)25)27-20-17-11-18-19(10-16(17)13(2)28-29-20)31(7-8-33-26)21(32)30(18)3/h4-6,9-12H,7-8H2,1-3H3,(H,27,29)/t12-/m1/s1
InChIKeyDQQNRNLQPPKPFZ-GFCCVEGCSA-N
MW571.34 g/mol
LogP5.15
Rot. Bonds6

About 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite

2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite (PubChem CID 169194671) has the molecular formula C22H21F3IN5O2 and a molecular weight of 571.34 g/mol. Its IUPAC name is 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite.

Molecular Properties

Compound Name2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
PubChem CID169194671
Molecular FormulaC22H21F3IN5O2
Molecular Weight571.34 g/mol
Exact Mass571.07
IUPAC Name2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cc12)n(CCOI)c(=O)n3C
InChIInChI=1S/C22H21F3IN5O2/c1-12(14-5-4-6-15(9-14)22(23,24)25)27-20-17-11-18-19(10-16(17)13(2)28-29-20)31(7-8-33-26)21(32)30(18)3/h4-6,9-12H,7-8H2,1-3H3,(H,27,29)/t12-/m1/s1
InChIKeyDQQNRNLQPPKPFZ-GFCCVEGCSA-N
XLogP5.15
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.34
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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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
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
CID 169194551
1-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethylamino]-6H-pyrido[3,4-d]pyridazin-7-one
CID 168985278
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
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
3-cyclopentyl-1,8-dimethyl-2-methylidene-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]imidazo[4,5-g]phthalazin-5-amine
CID 169194932
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-3-methoxy-1,3,8-trimethylpyrrolo[2,3-g]phthalazin-2-one
CID 169194911
5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
CID 169194716
8-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194859
1-methyl-6-(oxolan-3-yl)-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[3,4-d]pyridazin-7-one
CID 168985356
1,8-dimethyl-3-(oxan-4-yl)-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-2-one
CID 176733421
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite?
The IUPAC name of 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) is 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite.
What is the SMILES notation for 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite?
The canonical SMILES for 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc3c(cc12)n(CCOI)c(=O)n3C.
What is the InChIKey of 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite?
The InChIKey is DQQNRNLQPPKPFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F3IN5O2/c1-12(14-5-4-6-15(9-14)22(23,24)25)27-20-17-11-18-19(10-16(17)13(2)28-29-20)31(7-8-33-26)21(32)30(18)3/h4-6,9-12H,7-8H2,1-3H3,(H,27,29)/t12-/m1/s1.
What are the key properties of 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite?
2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite has a molecular weight of 571.34 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-dimethyl-2-oxo-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]imidazo[4,5-g]phthalazin-1-yl]ethyl hypoiodite is sourced from PubChem (CID 169194671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).