3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C25H23F3N6OS — CID 139530447

IUPAC3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C25H23F3N6OS/c1-13-30-11-20(36-13)18-7-14-3-4-17(26)21(16(14)10-31-18)22-19-12-33(24(35)29-2)5-6-34(19)23(32-22)15-8-25(27,28)9-15/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3,(H,29,35)
InChIKeySZPWKYXOHGGNCQ-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.34
Rot. Bonds3

About 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530447) has the molecular formula C25H23F3N6OS and a molecular weight of 512.56 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID139530447
Molecular FormulaC25H23F3N6OS
Molecular Weight512.56 g/mol
Exact Mass512.16
IUPAC Name3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C25H23F3N6OS/c1-13-30-11-20(36-13)18-7-14-3-4-17(26)21(16(14)10-31-18)22-19-12-33(24(35)29-2)5-6-34(19)23(32-22)15-8-25(27,28)9-15/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3,(H,29,35)
InChIKeySZPWKYXOHGGNCQ-UHFFFAOYSA-N
XLogP5.34
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530447) is 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(F)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is SZPWKYXOHGGNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6OS/c1-13-30-11-20(36-13)18-7-14-3-4-17(26)21(16(14)10-31-18)22-19-12-33(24(35)29-2)5-6-34(19)23(32-22)15-8-25(27,28)9-15/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3,(H,29,35).
What are the key properties of 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-1-[7-fluoro-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).