tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

C28H35FN8O3 — CID 118018828

IUPACtert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)c1nc(-c2ccc(F)c(Nc3ncnn4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)c34)c2)no1
InChIInChI=1S/C28H35FN8O3/c1-17(2)26-34-24(35-40-26)18-6-7-21(29)22(14-18)33-25-23-19(8-13-37(23)31-16-30-25)15-36-11-9-20(10-12-36)32-27(38)39-28(3,4)5/h6-8,13-14,16-17,20H,9-12,15H2,1-5H3,(H,32,38)(H,30,31,33)
InChIKeyNRIABHNNGGIYHB-UHFFFAOYSA-N
MW550.64 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 118018828) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
PubChem CID118018828
Molecular FormulaC28H35FN8O3
Molecular Weight550.64 g/mol
Exact Mass550.28
IUPAC Nametert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)c1nc(-c2ccc(F)c(Nc3ncnn4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)c34)c2)no1
InChIInChI=1S/C28H35FN8O3/c1-17(2)26-34-24(35-40-26)18-6-7-21(29)22(14-18)33-25-23-19(8-13-37(23)31-16-30-25)15-36-11-9-20(10-12-36)32-27(38)39-28(3,4)5/h6-8,13-14,16-17,20H,9-12,15H2,1-5H3,(H,32,38)(H,30,31,33)
InChIKeyNRIABHNNGGIYHB-UHFFFAOYSA-N
XLogP5.27
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
CID 78899802
tert-butyl N-[1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249275
tert-butyl N-[(1R)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139331126
N-[3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-5-[(4-ethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 159290812
2-[[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-(2-propan-2-yltetrazol-5-yl)phenol
CID 136950947
tert-butyl N-[1-[[6-fluoro-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate
CID 146249312
[1-[[4-[4-fluoro-3-(2H-tetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 122483774
tert-butyl N-[4-[3-(1-propan-2-ylindazol-6-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]carbamate
CID 134477858
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 67957205
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
[1-[[4-(3-chloro-4-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamic acid
CID 22055286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate (CID 118018828) is tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is CC(C)c1nc(-c2ccc(F)c(Nc3ncnn4ccc(CN5CCC(NC(=O)OC(C)(C)C)CC5)c34)c2)no1.
What is the InChIKey of tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is NRIABHNNGGIYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-17(2)26-34-24(35-40-26)18-6-7-21(29)22(14-18)33-25-23-19(8-13-37(23)31-16-30-25)15-36-11-9-20(10-12-36)32-27(38)39-28(3,4)5/h6-8,13-14,16-17,20H,9-12,15H2,1-5H3,(H,32,38)(H,30,31,33).
What are the key properties of tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 550.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[2-fluoro-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118018828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).