5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one

C24H26F3N5O2 — CID 169194578

IUPAC5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIInChI=1S/C24H26F3N5O2/c1-12(2)32-20-10-17-16(9-19(20)31(5)23(32)34)14(4)29-30-22(17)28-13(3)15-7-6-8-18(21(15)25)24(26,27)11-33/h6-10,12-13,33H,11H2,1-5H3,(H,28,30)/t13-/m1/s1
InChIKeyROUSULKEXJLQRH-CYBMUJFWSA-N
MW473.50 g/mol
LogP4.57
Rot. Bonds6

About 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one

5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194578) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194578
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc3c(cc12)n(C)c(=O)n3C(C)C
InChIInChI=1S/C24H26F3N5O2/c1-12(2)32-20-10-17-16(9-19(20)31(5)23(32)34)14(4)29-30-22(17)28-13(3)15-7-6-8-18(21(15)25)24(26,27)11-33/h6-10,12-13,33H,11H2,1-5H3,(H,28,30)/t13-/m1/s1
InChIKeyROUSULKEXJLQRH-CYBMUJFWSA-N
XLogP4.57
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[3-(1,1-difluoropropyl)-2-fluorophenyl]ethylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one;ethane
CID 169194716
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
3-cyclopropyl-5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194943
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194866
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-3-ethyl-1,8-dimethylimidazo[4,5-g]phthalazin-2-one
CID 169194662
3-[(1R)-1-[(1,8-dimethyl-2-oxo-3-propan-2-ylimidazo[4,5-g]phthalazin-5-yl)amino]ethyl]-2-methylbenzonitrile
CID 169194814
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-ethoxy-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194923
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-1,3,3,5-tetramethylpyrrolo[3,2-g]phthalazin-2-one
CID 167310852
2-[3-[(1R)-1-[[3-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2,8-dimethylpyrido[2,3-d]pyridazin-5-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethanol
CID 170114740
8-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-methylphenyl]ethyl]amino]-3-(methoxymethyl)-1,3,5-trimethylpyrrolo[3,2-g]phthalazin-2-one
CID 169194845
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-(1-methylpyrrolidin-3-yl)imidazo[4,5-g]phthalazin-2-one
CID 167311035
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-3-[4-(oxetane-3-carbonyl)piperazin-1-yl]-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114407

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one (CID 169194578) is 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one is Cc1nnc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc3c(cc12)n(C)c(=O)n3C(C)C.
What is the InChIKey of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one?
The InChIKey is ROUSULKEXJLQRH-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-12(2)32-20-10-17-16(9-19(20)31(5)23(32)34)14(4)29-30-22(17)28-13(3)15-7-6-8-18(21(15)25)24(26,27)11-33/h6-10,12-13,33H,11H2,1-5H3,(H,28,30)/t13-/m1/s1.
What are the key properties of 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one?
5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 473.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]amino]-1,8-dimethyl-3-propan-2-ylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).