2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone

C24H25FN8O — CID 123230130

IUPAC2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(CN1CC2CCC1CN2)n1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1
InChIInChI=1S/C24H25FN8O/c25-20-4-2-1-3-16(20)13-33-21-9-23(27-10-17(21)11-28-33)29-22-7-8-32(30-22)24(34)15-31-14-18-5-6-19(31)12-26-18/h1-4,7-11,18-19,26H,5-6,12-15H2,(H,27,29,30)
InChIKeyGWSXTLQPPVGIRR-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.64
Rot. Bonds6

About 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone

2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 123230130) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone
PubChem CID123230130
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone
SMILESO=C(CN1CC2CCC1CN2)n1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1
InChIInChI=1S/C24H25FN8O/c25-20-4-2-1-3-16(20)13-33-21-9-23(27-10-17(21)11-28-33)29-22-7-8-32(30-22)24(34)15-31-14-18-5-6-19(31)12-26-18/h1-4,7-11,18-19,26H,5-6,12-15H2,(H,27,29,30)
InChIKeyGWSXTLQPPVGIRR-UHFFFAOYSA-N
XLogP2.64
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone with MolForge

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Related Compounds

1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2-fluoro-3-pyridinyl)imidazo[1,5-b]pyridazin-7-amine
CID 71007349
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
Imidazo[1,2-a]pyrazin-8(5H)-one, 7-[(3,4-difluorophenyl)methyl]-6,7-dihydro-2-[5-methyl-2-[(1-methyl-1H-pyrazol-5-yl)amino]-4-pyrimidinyl]-
CID 129116809
(6S)-7-[(3,4-difluorophenyl)methyl]-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129136448
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-[ethyl(methyl)amino]acetamide
CID 134342227
Vustanaciclib
CID 155282305
1-[(3R)-3-[4-amino-3-(1-methylindol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 137348469
4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-2-one
CID 10227095
1-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-1,4-diazepan-5-one
CID 10288917
1-[4-[[4-[[1-[(3-Fluorophenyl)methyl]indazol-5-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperazin-1-yl]ethanone
CID 22390480

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone (CID 123230130) is 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone is O=C(CN1CC2CCC1CN2)n1ccc(Nc2cc3c(cn2)cnn3Cc2ccccc2F)n1.
What is the InChIKey of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is GWSXTLQPPVGIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O/c25-20-4-2-1-3-16(20)13-33-21-9-23(27-10-17(21)11-28-33)29-22-7-8-32(30-22)24(34)15-31-14-18-5-6-19(31)12-26-18/h1-4,7-11,18-19,26H,5-6,12-15H2,(H,27,29,30).
What are the key properties of 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone?
2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 460.52 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diazabicyclo[2.2.2]octan-2-yl)-1-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 123230130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).