1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile

C22H20N8O2 — CID 137049709

IUPAC1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2/c1-15-16(13-25-30(15)21-26-19(31)17-5-4-10-29(17)27-21)20(32)28-11-7-22(14-23,8-12-28)18-6-2-3-9-24-18/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,27,31)
InChIKeyXRXYQPNDAUTLIT-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.61
Rot. Bonds3

About 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile

1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 137049709) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
PubChem CID137049709
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(C#N)(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H20N8O2/c1-15-16(13-25-30(15)21-26-19(31)17-5-4-10-29(17)27-21)20(32)28-11-7-22(14-23,8-12-28)18-6-2-3-9-24-18/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,27,31)
InChIKeyXRXYQPNDAUTLIT-UHFFFAOYSA-N
XLogP1.61
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile with MolForge

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Related Compounds

CID 137049058
CID 137049058
US9586948, Example 34
CID 117871760
4-[[(3S,4S)-1-(5-cyano-2-pyridinyl)-4-ethylpyrrolidin-3-yl]amino]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937370
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
CID 137049021
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049057
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 137049709) is 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is Cc1c(C(=O)N2CCC(C#N)(c3ccccn3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is XRXYQPNDAUTLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-15-16(13-25-30(15)21-26-19(31)17-5-4-10-29(17)27-21)20(32)28-11-7-22(14-23,8-12-28)18-6-2-3-9-24-18/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,26,27,31).
What are the key properties of 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 428.46 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 137049709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).