2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C22H22N8O2 — CID 137049420

IUPAC2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CN(c2ccccn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H22N8O2/c1-14-17(11-24-30(14)22-25-20(31)18-5-4-10-28(18)26-22)21(32)29-15-7-8-16(29)13-27(12-15)19-6-2-3-9-23-19/h2-6,9-11,15-16H,7-8,12-13H2,1H3,(H,25,26,31)
InChIKeyWOUCGANZSMRZAT-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.41
Rot. Bonds3

About 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049420) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049420
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2C3CCC2CN(c2ccccn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H22N8O2/c1-14-17(11-24-30(14)22-25-20(31)18-5-4-10-28(18)26-22)21(32)29-15-7-8-16(29)13-27(12-15)19-6-2-3-9-23-19/h2-6,9-11,15-16H,7-8,12-13H2,1H3,(H,25,26,31)
InChIKeyWOUCGANZSMRZAT-UHFFFAOYSA-N
XLogP1.41
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538978
Dipyridodiazepinone deriv. 52
CID 463572
Dipyridodiazepinone deriv. 53
CID 463573
2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 122604287
(3S)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604354
CID 137049058
CID 137049058
Dipyridodiazepinone deriv. 34
CID 463554
6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454245
4-N,4-N,1-trimethyl-5-N-(2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 165415043
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049420) is 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2C3CCC2CN(c2ccccn2)C3)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WOUCGANZSMRZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-14-17(11-24-30(14)22-25-20(31)18-5-4-10-28(18)26-22)21(32)29-15-7-8-16(29)13-27(12-15)19-6-2-3-9-23-19/h2-6,9-11,15-16H,7-8,12-13H2,1H3,(H,25,26,31).
What are the key properties of 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 430.47 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).