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

C26H26F2N6OS — CID 159781242

IUPAC3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C26H26F2N6OS/c1-14-4-5-16-8-19(21-12-30-15(2)36-21)31-11-18(16)22(14)23-20-13-33(25(35)29-3)6-7-34(20)24(32-23)17-9-26(27,28)10-17/h4-5,8,11-12,17H,6-7,9-10,13H2,1-3H3,(H,29,35)
InChIKeyNBFDBEOQUAXWCW-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.51
Rot. Bonds3

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

3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 159781242) has the molecular formula C26H26F2N6OS and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID159781242
Molecular FormulaC26H26F2N6OS
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Name3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C26H26F2N6OS/c1-14-4-5-16-8-19(21-12-30-15(2)36-21)31-11-18(16)22(14)23-20-13-33(25(35)29-3)6-7-34(20)24(32-23)17-9-26(27,28)10-17/h4-5,8,11-12,17H,6-7,9-10,13H2,1-3H3,(H,29,35)
InChIKeyNBFDBEOQUAXWCW-UHFFFAOYSA-N
XLogP5.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

({3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)urea
CID 25093445
(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)urea
CID 25093450
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(thiazol-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11721278
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(2-methyl-thiazol-5-yl)-pyrimidin-4-ylamine
CID 89445432
1-[3-[7-(4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546843
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 138585708
US11058688, Example 89
CID 139530385
US11058688, Example 93
CID 139530491
US10899769, Example 37a
CID 139571043
1-[3-[7-(2-Methyl-1,3-benzothiazol-5-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68168797
US9670204, 127 1-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)-2-(methylamino)ethanone
CID 78426841
US11058688, Example 77
CID 139530319

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 159781242) is 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CC(F)(F)C3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is NBFDBEOQUAXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6OS/c1-14-4-5-16-8-19(21-12-30-15(2)36-21)31-11-18(16)22(14)23-20-13-33(25(35)29-3)6-7-34(20)24(32-23)17-9-26(27,28)10-17/h4-5,8,11-12,17H,6-7,9-10,13H2,1-3H3,(H,29,35).
What are the key properties of 3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
3-(3,3-difluorocyclobutyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.51, 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)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 159781242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).