tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C23H30F3N5O3 — CID 69362886

IUPACtert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C3CC3)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H30F3N5O3/c1-23(2,3)34-22(33)27-15(8-14-9-18(25)19(26)11-17(14)24)10-21(32)29-6-7-30-13-31(16-4-5-16)28-20(30)12-29/h9,11,15-16H,4-8,10,12-13H2,1-3H3,(H,27,33)/t15-/m1/s1
InChIKeyXLDJIXAQTPIRLZ-OAHLLOKOSA-N
MW481.52 g/mol
LogP2.82
Rot. Bonds6

About tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 69362886) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID69362886
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Nametert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C3CC3)N=C2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H30F3N5O3/c1-23(2,3)34-22(33)27-15(8-14-9-18(25)19(26)11-17(14)24)10-21(32)29-6-7-30-13-31(16-4-5-16)28-20(30)12-29/h9,11,15-16H,4-8,10,12-13H2,1-3H3,(H,27,33)/t15-/m1/s1
InChIKeyXLDJIXAQTPIRLZ-OAHLLOKOSA-N
XLogP2.82
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 69362886) is tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2CN(C3CC3)N=C2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is XLDJIXAQTPIRLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-23(2,3)34-22(33)27-15(8-14-9-18(25)19(26)11-17(14)24)10-21(32)29-6-7-30-13-31(16-4-5-16)28-20(30)12-29/h9,11,15-16H,4-8,10,12-13H2,1-3H3,(H,27,33)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-(2-cyclopropyl-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 69362886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).