tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate

C22H21ClFN5O3 — CID 123829595

IUPACtert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)CC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-22(2,3)32-21(31)27-12-13(11-25)9-17(27)19-26-28-8-7-16(23)18(28)20(30)29(19)15-6-4-5-14(24)10-15/h4-8,10,13,17H,9,12H2,1-3H3
InChIKeyZCDIWNLKKASKKR-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate

tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate (PubChem CID 123829595) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
PubChem CID123829595
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC Nametert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)CC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-22(2,3)32-21(31)27-12-13(11-25)9-17(27)19-26-28-8-7-16(23)18(28)20(30)29(19)15-6-4-5-14(24)10-15/h4-8,10,13,17H,9,12H2,1-3H3
InChIKeyZCDIWNLKKASKKR-UHFFFAOYSA-N
XLogP4.10
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-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

tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
tert-butyl (2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 90064270
5-Chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064403
(2S,4S)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydro pyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-cyanopyrrolidine-1-carboxylate
CID 118433645
Tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxypyrrolidine-1-carboxylate
CID 118433659
(2S,4R)-tert-butyl 2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 118433660
5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445975
5-chloro-2-[(1S,3R)-3-fluorocyclopentyl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445977
tert-butyl (2S,4R)-2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 118446083
tert-butyl (2S,4S)-2-[5-chloro-3-(6-fluoro-2-pyridinyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate
CID 118446110
tert-Butyl (2S,4S)-2-(5-chloro-3-(3-fluorophenyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 118446111
tert-butyl (2S,4S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 118448983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate (CID 123829595) is tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)CC1c1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
The InChIKey is ZCDIWNLKKASKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-22(2,3)32-21(31)27-12-13(11-25)9-17(27)19-26-28-8-7-16(23)18(28)20(30)29(19)15-6-4-5-14(24)10-15/h4-8,10,13,17H,9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate?
tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate has a molecular weight of 457.89 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 123829595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).