3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one

C23H22F2N6O2S — CID 166596132

IUPAC3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(C5NSC(=O)N5)c(C(F)F)cc34)nc(C3CC3)n21
InChIInChI=1S/C23H22F2N6O2S/c1-10-22(32)30(2)9-16-17(27-21(31(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(24)25)18(26-15)20-28-23(33)34-29-20/h3-5,8,10-11,19-20,29H,6-7,9H2,1-2H3,(H,28,33)
InChIKeySBSIZZGOFFDQRJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.41
Rot. Bonds4

About 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one

3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one (PubChem CID 166596132) has the molecular formula C23H22F2N6O2S and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one.

Molecular Properties

Compound Name3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one
PubChem CID166596132
Molecular FormulaC23H22F2N6O2S
Molecular Weight484.53 g/mol
Exact Mass484.15
IUPAC Name3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(C5NSC(=O)N5)c(C(F)F)cc34)nc(C3CC3)n21
InChIInChI=1S/C23H22F2N6O2S/c1-10-22(32)30(2)9-16-17(27-21(31(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(24)25)18(26-15)20-28-23(33)34-29-20/h3-5,8,10-11,19-20,29H,6-7,9H2,1-2H3,(H,28,33)
InChIKeySBSIZZGOFFDQRJ-UHFFFAOYSA-N
XLogP4.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one?
The IUPAC name of 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one (CID 166596132) is 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one.
What is the SMILES notation for 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one?
The canonical SMILES for 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one is CC1C(=O)N(C)Cc2c(-c3cccc4nc(C5NSC(=O)N5)c(C(F)F)cc34)nc(C3CC3)n21.
What is the InChIKey of 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one?
The InChIKey is SBSIZZGOFFDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2S/c1-10-22(32)30(2)9-16-17(27-21(31(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(24)25)18(26-15)20-28-23(33)34-29-20/h3-5,8,10-11,19-20,29H,6-7,9H2,1-2H3,(H,28,33).
What are the key properties of 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one?
3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one has a molecular weight of 484.53 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-1,2,4-thiadiazolidin-5-one is sourced from PubChem (CID 166596132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).