tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate

C21H24ClFIN4O4P — CID 144557965

IUPACtert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate
SMILESC[C@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C)OPI
InChIInChI=1S/C21H24ClFIN4O4P/c1-13(32-33-24)11-26(20(30)31-21(2,3)4)12-17-25-27-9-8-16(22)18(27)19(29)28(17)15-7-5-6-14(23)10-15/h5-10,13,33H,11-12H2,1-4H3/t13-/m1/s1
InChIKeyFIPIGFPJFCCTNF-CYBMUJFWSA-N
MW608.78 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate

tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate (PubChem CID 144557965) has the molecular formula C21H24ClFIN4O4P and a molecular weight of 608.78 g/mol. Its IUPAC name is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate
PubChem CID144557965
Molecular FormulaC21H24ClFIN4O4P
Molecular Weight608.78 g/mol
Exact Mass608.03
IUPAC Nametert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate
SMILESC[C@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C)OPI
InChIInChI=1S/C21H24ClFIN4O4P/c1-13(32-33-24)11-26(20(30)31-21(2,3)4)12-17-25-27-9-8-16(22)18(27)19(29)28(17)15-7-5-6-14(23)10-15/h5-10,13,33H,11-12H2,1-4H3/t13-/m1/s1
InChIKeyFIPIGFPJFCCTNF-CYBMUJFWSA-N
XLogP5.36
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.78
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate with MolForge

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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
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-(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
Tert-butyl 2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
CID 118468913
(S)-tert-butyl 2-(5-chloro-3-(2,2-difluoroethyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
CID 118468914
tert-butyl (2S,4S)-4-fluoro-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 118480229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate?
The IUPAC name of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate (CID 144557965) is tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate is C[C@H](CN(Cc1nn2ccc(Cl)c2c(=O)n1-c1cccc(F)c1)C(=O)OC(C)(C)C)OPI.
What is the InChIKey of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate?
The InChIKey is FIPIGFPJFCCTNF-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24ClFIN4O4P/c1-13(32-33-24)11-26(20(30)31-21(2,3)4)12-17-25-27-9-8-16(22)18(27)19(29)28(17)15-7-5-6-14(23)10-15/h5-10,13,33H,11-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate?
tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate has a molecular weight of 608.78 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]-N-[(2R)-2-iodophosphanyloxypropyl]carbamate is sourced from PubChem (CID 144557965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).