tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

C21H24F5N5O3 — CID 11477355

IUPACtert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C21H24F5N5O3/c1-20(2,3)34-19(33)27-14(9-12-8-13(22)4-5-15(12)23)10-17(32)30-6-7-31-16(11-30)28-29-18(31)21(24,25)26/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,27,33)/t14-/m1/s1
InChIKeyAXHCIYKYKSIHCB-CQSZACIVSA-N
MW489.45 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (PubChem CID 11477355) has the molecular formula C21H24F5N5O3 and a molecular weight of 489.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
PubChem CID11477355
Molecular FormulaC21H24F5N5O3
Molecular Weight489.45 g/mol
Exact Mass489.18
IUPAC Nametert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C21H24F5N5O3/c1-20(2,3)34-19(33)27-14(9-12-8-13(22)4-5-15(12)23)10-17(32)30-6-7-31-16(11-30)28-29-18(31)21(24,25)26/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,27,33)/t14-/m1/s1
InChIKeyAXHCIYKYKSIHCB-CQSZACIVSA-N
XLogP3.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate (CID 11477355) is tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
The InChIKey is AXHCIYKYKSIHCB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24F5N5O3/c1-20(2,3)34-19(33)27-14(9-12-8-13(22)4-5-15(12)23)10-17(32)30-6-7-31-16(11-30)28-29-18(31)21(24,25)26/h4-5,8,14H,6-7,9-11H2,1-3H3,(H,27,33)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate has a molecular weight of 489.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-2-yl]carbamate is sourced from PubChem (CID 11477355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).