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

C20H18N8O2S — CID 137049658

IUPAC2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H18N8O2S/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyBSKKVIMWYHJVQS-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.86
Rot. Bonds3

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

2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile (PubChem CID 137049658) has the molecular formula C20H18N8O2S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile
PubChem CID137049658
Molecular FormulaC20H18N8O2S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile
SMILESCc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H18N8O2S/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29)
InChIKeyBSKKVIMWYHJVQS-UHFFFAOYSA-N
XLogP1.86
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-N-[(4-cyano-1,3-thiazol-2-yl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469617
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]butanenitrile
CID 137049374
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
CID 137049416
2-[5-methyl-4-[4-(1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049449
2-[5-methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049488
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile
CID 137049530
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 137049532
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049566
2-[5-methyl-4-(4-propan-2-ylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049576
2-[5-Methyl-4-[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049597
2-[5-methyl-4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049601
2-[5-methyl-4-[4-(4-pyridin-3-yl-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049629

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile (CID 137049658) is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile is Cc1c(C(=O)N2CCC(c3nc(C#N)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
The InChIKey is BSKKVIMWYHJVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2S/c1-12-15(10-22-28(12)20-24-17(29)16-3-2-6-27(16)25-20)19(30)26-7-4-13(5-8-26)18-23-14(9-21)11-31-18/h2-3,6,10-11,13H,4-5,7-8H2,1H3,(H,24,25,29).
What are the key properties of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile?
2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile has a molecular weight of 434.49 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 137049658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).