5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

C23H24F3N5O2 — CID 169194600

IUPAC5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(NC(C)(C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C
InChIInChI=1S/C23H24F3N5O2/c1-12-16-9-18-19(31(5)21(33)30(18)4)10-17(16)20(29-28-12)27-22(2,3)13-6-14(8-15(24)7-13)23(25,26)11-32/h6-10,32H,11H2,1-5H3,(H,27,29)
InChIKeyLOYYCIBYDHYVFU-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.70
Rot. Bonds5

About 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one

5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (PubChem CID 169194600) has the molecular formula C23H24F3N5O2 and a molecular weight of 459.47 g/mol. Its IUPAC name is 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.

Molecular Properties

Compound Name5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
PubChem CID169194600
Molecular FormulaC23H24F3N5O2
Molecular Weight459.47 g/mol
Exact Mass459.19
IUPAC Name5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one
SMILESCc1nnc(NC(C)(C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C
InChIInChI=1S/C23H24F3N5O2/c1-12-16-9-18-19(31(5)21(33)30(18)4)10-17(16)20(29-28-12)27-22(2,3)13-6-14(8-15(24)7-13)23(25,26)11-32/h6-10,32H,11H2,1-5H3,(H,27,29)
InChIKeyLOYYCIBYDHYVFU-UHFFFAOYSA-N
XLogP3.70
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The IUPAC name of 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one (CID 169194600) is 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one.
What is the SMILES notation for 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The canonical SMILES for 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is Cc1nnc(NC(C)(C)c2cc(F)cc(C(F)(F)CO)c2)c2cc3c(cc12)n(C)c(=O)n3C.
What is the InChIKey of 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
The InChIKey is LOYYCIBYDHYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2/c1-12-16-9-18-19(31(5)21(33)30(18)4)10-17(16)20(29-28-12)27-22(2,3)13-6-14(8-15(24)7-13)23(25,26)11-32/h6-10,32H,11H2,1-5H3,(H,27,29).
What are the key properties of 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one?
5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one has a molecular weight of 459.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,1-difluoro-2-hydroxyethyl)-5-fluorophenyl]propan-2-ylamino]-1,3,8-trimethylimidazo[4,5-g]phthalazin-2-one is sourced from PubChem (CID 169194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).