tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate

C20H25N7O4 — CID 137049065

IUPACtert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
SMILESCc1c(C(=O)N2CC(N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H25N7O4/c1-12-14(9-21-27(12)18-22-16(28)15-7-6-8-26(15)23-18)17(29)25-10-13(11-25)24(5)19(30)31-20(2,3)4/h6-9,13H,10-11H2,1-5H3,(H,22,23,28)
InChIKeyZEVKOPZKRJFWLF-UHFFFAOYSA-N
MW427.47 g/mol
LogP1.21
Rot. Bonds3

About tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate

tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate (PubChem CID 137049065) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
PubChem CID137049065
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Nametert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate
SMILESCc1c(C(=O)N2CC(N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C20H25N7O4/c1-12-14(9-21-27(12)18-22-16(28)15-7-6-8-26(15)23-18)17(29)25-10-13(11-25)24(5)19(30)31-20(2,3)4/h6-9,13H,10-11H2,1-5H3,(H,22,23,28)
InChIKeyZEVKOPZKRJFWLF-UHFFFAOYSA-N
XLogP1.21
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 137049058
CID 137049058
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
2-[4-(4-cyclopropyl-4-hydroxypiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049098
2-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049101
2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate (CID 137049065) is tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate is Cc1c(C(=O)N2CC(N(C)C(=O)OC(C)(C)C)C2)cnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate?
The InChIKey is ZEVKOPZKRJFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-12-14(9-21-27(12)18-22-16(28)15-7-6-8-26(15)23-18)17(29)25-10-13(11-25)24(5)19(30)31-20(2,3)4/h6-9,13H,10-11H2,1-5H3,(H,22,23,28).
What are the key properties of tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate?
tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate has a molecular weight of 427.47 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 137049065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).