[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate

C28H32N6O4S — CID 168814992

IUPAC[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCOc1cc2[nH]nc(-c3ccc(N4CCN5C[C@H](OS(C)(=O)=O)C[C@H]5C4)nc3)c2nc1-c1cccc(C)c1C
InChIInChI=1S/C28H32N6O4S/c1-17-6-5-7-22(18(17)2)27-24(37-3)13-23-28(30-27)26(32-31-23)19-8-9-25(29-14-19)34-11-10-33-16-21(12-20(33)15-34)38-39(4,35)36/h5-9,13-14,20-21H,10-12,15-16H2,1-4H3,(H,31,32)/t20-,21+/m0/s1
InChIKeySJTDNBPMYIUCQN-LEWJYISDSA-N
MW548.67 g/mol
LogP3.55
Rot. Bonds6

About [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate

[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate (PubChem CID 168814992) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
PubChem CID168814992
Molecular FormulaC28H32N6O4S
Molecular Weight548.67 g/mol
Exact Mass548.22
IUPAC Name[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate
SMILESCOc1cc2[nH]nc(-c3ccc(N4CCN5C[C@H](OS(C)(=O)=O)C[C@H]5C4)nc3)c2nc1-c1cccc(C)c1C
InChIInChI=1S/C28H32N6O4S/c1-17-6-5-7-22(18(17)2)27-24(37-3)13-23-28(30-27)26(32-31-23)19-8-9-25(29-14-19)34-11-10-33-16-21(12-20(33)15-34)38-39(4,35)36/h5-9,13-14,20-21H,10-12,15-16H2,1-4H3,(H,31,32)/t20-,21+/m0/s1
InChIKeySJTDNBPMYIUCQN-LEWJYISDSA-N
XLogP3.55
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate with MolForge

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Related Compounds

1-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 175870668
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
CID 174340056
2-[5-[5-[1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 174222795
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647448
(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-2-pyridinyl]pyrrolidin-3-ol
CID 171408782
2-[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-1-[(3R)-4-methylmorpholine-3-carbonyl]pyrrolidine-3-carbonitrile
CID 175789453
methyl (3R,5S)-4-[3-[4-[(7S)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
CID 146514285
3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-5-(2-fluoro-6-methylphenyl)-1H-pyrazolo[4,3-c]pyridazin-6-one
CID 167062300
1-[[5-[5-(2,3-dihydro-1H-inden-4-yl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 175789450
tert-butyl 3-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-pyridinyl]-6-methoxy-5-methylpyrazolo[4,3-b]pyridine-1-carboxylate
CID 156727669
(3R)-1-[5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperidin-3-ol
CID 28922082
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The IUPAC name of [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate (CID 168814992) is [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate.
What is the SMILES notation for [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The canonical SMILES for [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate is COc1cc2[nH]nc(-c3ccc(N4CCN5C[C@H](OS(C)(=O)=O)C[C@H]5C4)nc3)c2nc1-c1cccc(C)c1C.
What is the InChIKey of [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
The InChIKey is SJTDNBPMYIUCQN-LEWJYISDSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-17-6-5-7-22(18(17)2)27-24(37-3)13-23-28(30-27)26(32-31-23)19-8-9-25(29-14-19)34-11-10-33-16-21(12-20(33)15-34)38-39(4,35)36/h5-9,13-14,20-21H,10-12,15-16H2,1-4H3,(H,31,32)/t20-,21+/m0/s1.
What are the key properties of [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate?
[(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate has a molecular weight of 548.67 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-2-[5-[5-(2,3-dimethylphenyl)-6-methoxy-1H-pyrazolo[4,3-b]pyridin-3-yl]-2-pyridinyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl] methanesulfonate is sourced from PubChem (CID 168814992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).