tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate

C19H20ClN5O3 — CID 90031892

IUPACtert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C19H20ClN5O3/c1-19(2,3)28-18(27)23-10-8-13(23)16-22-24-11-7-12(20)15(24)17(26)25(16)14-6-4-5-9-21-14/h4-7,9,11,13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyCSXCJBYQTCFXRE-ZDUSSCGKSA-N
MW401.85 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate

tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate (PubChem CID 90031892) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
PubChem CID90031892
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Nametert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1
InChIInChI=1S/C19H20ClN5O3/c1-19(2,3)28-18(27)23-10-8-13(23)16-22-24-11-7-12(20)15(24)17(26)25(16)14-6-4-5-9-21-14/h4-7,9,11,13H,8,10H2,1-3H3/t13-/m0/s1
InChIKeyCSXCJBYQTCFXRE-ZDUSSCGKSA-N
XLogP3.22
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(5-iodo-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
CID 118468965
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
5-chloro-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123195529
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225
tert-butyl (2S)-2-[3-(2-cyano-3-pyridinyl)-1,2-oxazol-5-yl]azetidine-1-carboxylate
CID 69240705
tert-butyl (2R)-2-[2-fluoro-4-(pyridine-2-carbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 102410009

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate (CID 90031892) is tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1c1nn2ccc(Cl)c2c(=O)n1-c1ccccn1.
What is the InChIKey of tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
The InChIKey is CSXCJBYQTCFXRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-19(2,3)28-18(27)23-10-8-13(23)16-22-24-11-7-12(20)15(24)17(26)25(16)14-6-4-5-9-21-14/h4-7,9,11,13H,8,10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-chloro-4-oxo-3-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 90031892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).