3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one

C35H26F4N10O4S — CID 167130667

IUPAC3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one
SMILESCn1cc(Nc2nc(-c3c(F)cccc3F)n3c2C(=O)NCC3)c(-c2cc(F)c(-c3nc(Nc4ccc(S(C)(=O)=O)cc4)c4c(=O)[nH]ccn34)c(F)c2)n1
InChIInChI=1S/C35H26F4N10O4S/c1-47-16-24(43-31-29-35(51)41-11-13-49(29)32(45-31)25-20(36)4-3-5-21(25)37)27(46-47)17-14-22(38)26(23(39)15-17)33-44-30(28-34(50)40-10-12-48(28)33)42-18-6-8-19(9-7-18)54(2,52)53/h3-10,12,14-16,42-43H,11,13H2,1-2H3,(H,40,50)(H,41,51)
InChIKeyDLJCSCQLFBQGKZ-UHFFFAOYSA-N
MW758.72 g/mol
LogP5.14
Rot. Bonds8

About 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one

3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one (PubChem CID 167130667) has the molecular formula C35H26F4N10O4S and a molecular weight of 758.72 g/mol. Its IUPAC name is 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one
PubChem CID167130667
Molecular FormulaC35H26F4N10O4S
Molecular Weight758.72 g/mol
Exact Mass758.18
IUPAC Name3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one
SMILESCn1cc(Nc2nc(-c3c(F)cccc3F)n3c2C(=O)NCC3)c(-c2cc(F)c(-c3nc(Nc4ccc(S(C)(=O)=O)cc4)c4c(=O)[nH]ccn34)c(F)c2)n1
InChIInChI=1S/C35H26F4N10O4S/c1-47-16-24(43-31-29-35(51)41-11-13-49(29)32(45-31)25-20(36)4-3-5-21(25)37)27(46-47)17-14-22(38)26(23(39)15-17)33-44-30(28-34(50)40-10-12-48(28)33)42-18-6-8-19(9-7-18)54(2,52)53/h3-10,12,14-16,42-43H,11,13H2,1-2H3,(H,40,50)(H,41,51)
InChIKeyDLJCSCQLFBQGKZ-UHFFFAOYSA-N
XLogP5.14
TPSA173.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.72
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one?
The IUPAC name of 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one (CID 167130667) is 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one.
What is the SMILES notation for 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one?
The canonical SMILES for 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one is Cn1cc(Nc2nc(-c3c(F)cccc3F)n3c2C(=O)NCC3)c(-c2cc(F)c(-c3nc(Nc4ccc(S(C)(=O)=O)cc4)c4c(=O)[nH]ccn34)c(F)c2)n1.
What is the InChIKey of 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one?
The InChIKey is DLJCSCQLFBQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F4N10O4S/c1-47-16-24(43-31-29-35(51)41-11-13-49(29)32(45-31)25-20(36)4-3-5-21(25)37)27(46-47)17-14-22(38)26(23(39)15-17)33-44-30(28-34(50)40-10-12-48(28)33)42-18-6-8-19(9-7-18)54(2,52)53/h3-10,12,14-16,42-43H,11,13H2,1-2H3,(H,40,50)(H,41,51).
What are the key properties of 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one?
3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one has a molecular weight of 758.72 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[3-(2,6-difluorophenyl)-8-oxo-6,7-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]amino]-1-methylpyrazol-3-yl]-2,6-difluorophenyl]-1-(4-methylsulfonylanilino)-7H-imidazo[1,5-a]pyrazin-8-one is sourced from PubChem (CID 167130667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).