tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C22H27N7O4 — CID 137049276

IUPACtert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1c(C(=O)N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H27N7O4/c1-14-15(10-23-29(14)19-24-17(30)16-6-5-8-28(16)25-19)18(31)26-9-7-22(11-26)12-27(13-22)20(32)33-21(2,3)4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,24,25,30)
InChIKeyLPKPDQMGMJPAFC-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.60
Rot. Bonds2

About tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 137049276) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID137049276
Molecular FormulaC22H27N7O4
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Nametert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILESCc1c(C(=O)N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C22H27N7O4/c1-14-15(10-23-29(14)19-24-17(30)16-6-5-8-28(16)25-19)18(31)26-9-7-22(11-26)12-27(13-22)20(32)33-21(2,3)4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,24,25,30)
InChIKeyLPKPDQMGMJPAFC-UHFFFAOYSA-N
XLogP1.60
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
3-fluoro-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]pyrrolidine-3-carbonitrile
CID 137049650
tert-butyl 2-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperazine-1-carboxylate
CID 137049525
2-[5-methyl-4-[2-(3,3,3-trifluoropropyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049791
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
8-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 137049411
tert-butyl 2-ethyl-6-methyl-4-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 145287263
2-[4-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049793
2-[4-[4-(4,4-difluoropiperidin-1-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049455
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 137049276) is tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is Cc1c(C(=O)N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is LPKPDQMGMJPAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-14-15(10-23-29(14)19-24-17(30)16-6-5-8-28(16)25-19)18(31)26-9-7-22(11-26)12-27(13-22)20(32)33-21(2,3)4/h5-6,8,10H,7,9,11-13H2,1-4H3,(H,24,25,30).
What are the key properties of tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 137049276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).