6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

C55H54F4N12O6 — CID 157318760

IUPAC6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCN1C[C@H]2CN(c3ncc(-c4ccc5c(=O)n(C)n(Cc6ccccc6OC(F)F)c5c4)cn3)CCC2C1=O.Cn1c(=O)c2ccc(-c3cnc(N4CCC5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C28H28F2N6O3.C27H26F2N6O3/c1-33-14-20-15-35(10-9-21(20)25(33)37)28-31-12-19(13-32-28)17-7-8-22-23(11-17)36(34(2)26(22)38)16-18-5-3-4-6-24(18)39-27(29)30;1-33-25(37)21-7-6-16(10-22(21)35(33)15-17-4-2-3-5-23(17)38-26(28)29)18-11-31-27(32-12-18)34-9-8-20-19(14-34)13-30-24(20)36/h3-8,11-13,20-21,27H,9-10,14-16H2,1-2H3;2-7,10-12,19-20,26H,8-9,13-15H2,1H3,(H,30,36)/t20-,21?;19-,20?/m00/s1
InChIKeyBDXLFDZVAGAIQC-HVEXKNGQSA-N
MW1055.11 g/mol
LogP6.38
Rot. Bonds12

About 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one

6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 157318760) has the molecular formula C55H54F4N12O6 and a molecular weight of 1055.11 g/mol. Its IUPAC name is 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
PubChem CID157318760
Molecular FormulaC55H54F4N12O6
Molecular Weight1055.11 g/mol
Exact Mass1054.42
IUPAC Name6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
SMILESCN1C[C@H]2CN(c3ncc(-c4ccc5c(=O)n(C)n(Cc6ccccc6OC(F)F)c5c4)cn3)CCC2C1=O.Cn1c(=O)c2ccc(-c3cnc(N4CCC5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C28H28F2N6O3.C27H26F2N6O3/c1-33-14-20-15-35(10-9-21(20)25(33)37)28-31-12-19(13-32-28)17-7-8-22-23(11-17)36(34(2)26(22)38)16-18-5-3-4-6-24(18)39-27(29)30;1-33-25(37)21-7-6-16(10-22(21)35(33)15-17-4-2-3-5-23(17)38-26(28)29)18-11-31-27(32-12-18)34-9-8-20-19(14-34)13-30-24(20)36/h3-8,11-13,20-21,27H,9-10,14-16H2,1-2H3;2-7,10-12,19-20,26H,8-9,13-15H2,1H3,(H,30,36)/t20-,21?;19-,20?/m00/s1
InChIKeyBDXLFDZVAGAIQC-HVEXKNGQSA-N
XLogP6.38
TPSA179.77 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.11
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one with MolForge

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 122620469
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620386
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 160704472
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-[(3R)-3-methyl-4-[(2R)-2,4,4-trihydroxybutanoyl]piperazin-1-yl]pyrimidin-5-yl]indazol-3-one
CID 134382298
(8aR)-7-[5-[1-[[2-(difluoromethoxy)-6-(methoxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620500
7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620650
(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 161074778
methyl 4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620416
methyl (2R)-4-[5-[1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
CID 122620418

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one (CID 157318760) is 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is CN1C[C@H]2CN(c3ncc(-c4ccc5c(=O)n(C)n(Cc6ccccc6OC(F)F)c5c4)cn3)CCC2C1=O.Cn1c(=O)c2ccc(-c3cnc(N4CCC5C(=O)NC[C@H]5C4)nc3)cc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is BDXLFDZVAGAIQC-HVEXKNGQSA-N. The full InChI is InChI=1S/C28H28F2N6O3.C27H26F2N6O3/c1-33-14-20-15-35(10-9-21(20)25(33)37)28-31-12-19(13-32-28)17-7-8-22-23(11-17)36(34(2)26(22)38)16-18-5-3-4-6-24(18)39-27(29)30;1-33-25(37)21-7-6-16(10-22(21)35(33)15-17-4-2-3-5-23(17)38-26(28)29)18-11-31-27(32-12-18)34-9-8-20-19(14-34)13-30-24(20)36/h3-8,11-13,20-21,27H,9-10,14-16H2,1-2H3;2-7,10-12,19-20,26H,8-9,13-15H2,1H3,(H,30,36)/t20-,21?;19-,20?/m00/s1.
What are the key properties of 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one?
6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 1055.11 g/mol, XLogP of 6.38, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aR)-2-methyl-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one;6-[2-[(3aS)-1-oxo-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,4-c]pyridin-5-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 157318760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).