tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate

C23H34F2N6O3 — CID 145365002

IUPACtert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1CC1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C23H34F2N6O3/c1-22(2,3)34-21(32)27-10-8-15-12-23(24,25)9-11-30(15)13-16-4-7-19(33-16)17-5-6-18-20(26)28-14-29-31(17)18/h5-6,14-16,19H,4,7-13H2,1-3H3,(H,27,32)(H2,26,28,29)/t15-,16?,19-/m1/s1
InChIKeyJDQRCEFGPNIMAT-XBOMOHCESA-N
MW480.56 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate

tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate (PubChem CID 145365002) has the molecular formula C23H34F2N6O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate
PubChem CID145365002
Molecular FormulaC23H34F2N6O3
Molecular Weight480.56 g/mol
Exact Mass480.27
IUPAC Nametert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1CC1CC[C@H](c2ccc3c(N)ncnn23)O1
InChIInChI=1S/C23H34F2N6O3/c1-22(2,3)34-21(32)27-10-8-15-12-23(24,25)9-11-30(15)13-16-4-7-19(33-16)17-5-6-18-20(26)28-14-29-31(17)18/h5-6,14-16,19H,4,7-13H2,1-3H3,(H,27,32)(H2,26,28,29)/t15-,16?,19-/m1/s1
InChIKeyJDQRCEFGPNIMAT-XBOMOHCESA-N
XLogP3.55
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate with MolForge

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Related Compounds

7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542769
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-pyridin-2-ylpropan-2-yl carbonate;formonitrile
CID 169174143
7-[(2R,5S)-5-[(8-ethyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542917
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;ethane
CID 169174536
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol;formonitrile;2-methylbutan-2-ol;bis(2-methylbutan-2-yl hydrogen carbonate);yttrium
CID 169174180
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 169174945
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile
CID 169174217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate (CID 145365002) is tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H]1CC(F)(F)CCN1CC1CC[C@H](c2ccc3c(N)ncnn23)O1.
What is the InChIKey of tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate?
The InChIKey is JDQRCEFGPNIMAT-XBOMOHCESA-N. The full InChI is InChI=1S/C23H34F2N6O3/c1-22(2,3)34-21(32)27-10-8-15-12-23(24,25)9-11-30(15)13-16-4-7-19(33-16)17-5-6-18-20(26)28-14-29-31(17)18/h5-6,14-16,19H,4,7-13H2,1-3H3,(H,27,32)(H2,26,28,29)/t15-,16?,19-/m1/s1.
What are the key properties of tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate?
tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate has a molecular weight of 480.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2R)-1-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]-4,4-difluoropiperidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 145365002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).