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

C20H25F2N5O3 — CID 11177648

IUPACtert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N5O3/c1-20(2,3)30-19(29)24-14(8-13-4-5-15(21)16(22)9-13)10-18(28)26-6-7-27-12-23-25-17(27)11-26/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,24,29)/t14-/m1/s1
InChIKeyJUSXVTDSBGUEOJ-CQSZACIVSA-N
MW421.45 g/mol
LogP2.42
Rot. Bonds5

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

tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 11177648) has the molecular formula C20H25F2N5O3 and a molecular weight of 421.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
PubChem CID11177648
Molecular FormulaC20H25F2N5O3
Molecular Weight421.45 g/mol
Exact Mass421.19
IUPAC Nametert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2N5O3/c1-20(2,3)30-19(29)24-14(8-13-4-5-15(21)16(22)9-13)10-18(28)26-6-7-27-12-23-25-17(27)11-26/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,24,29)/t14-/m1/s1
InChIKeyJUSXVTDSBGUEOJ-CQSZACIVSA-N
XLogP2.42
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[(2R)-1-(2,5-difluorophenyl)-4-(6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
CID 141238299
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
(3R)-4-(3,4-difluorophenyl)-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-methylbutan-1-one
CID 146866511
tert-butyl N-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 70032049
tert-butyl N-[3-[1-oxo-1-[[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]amino]propan-2-yl]imino-1-phenylbutan-2-yl]carbamate
CID 123670252
tert-butyl N-[(2R)-4-[1-(furan-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143807569
tert-butyl N-[4-oxo-4-[1-(oxocarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028106
tert-butyl N-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
CID 145212128
7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
CID 69224492
tert-butyl N-[(2R)-4-[1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 152656020
tert-butyl N-[4-[1-(4-amino-3-fluorophenyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 174593678

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate (CID 11177648) is tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate?
The InChIKey is JUSXVTDSBGUEOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25F2N5O3/c1-20(2,3)30-19(29)24-14(8-13-4-5-15(21)16(22)9-13)10-18(28)26-6-7-27-12-23-25-17(27)11-26/h4-5,9,12,14H,6-8,10-11H2,1-3H3,(H,24,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 421.45 g/mol, XLogP of 2.42, 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-(3,4-difluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11177648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).