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

C22H29F2N5O3 — CID 11236256

IUPACtert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
SMILESCCc1nnc2n1CCN(C(=O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H29F2N5O3/c1-5-18-26-27-19-13-28(8-9-29(18)19)20(30)12-15(25-21(31)32-22(2,3)4)10-14-6-7-16(23)17(24)11-14/h6-7,11,15H,5,8-10,12-13H2,1-4H3,(H,25,31)/t15-/m1/s1
InChIKeyKAWQVKBVTQKAOP-OAHLLOKOSA-N
MW449.50 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate (PubChem CID 11236256) has the molecular formula C22H29F2N5O3 and a molecular weight of 449.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
PubChem CID11236256
Molecular FormulaC22H29F2N5O3
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Nametert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
SMILESCCc1nnc2n1CCN(C(=O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H29F2N5O3/c1-5-18-26-27-19-13-28(8-9-29(18)19)20(30)12-15(25-21(31)32-22(2,3)4)10-14-6-7-16(23)17(24)11-14/h6-7,11,15H,5,8-10,12-13H2,1-4H3,(H,25,31)/t15-/m1/s1
InChIKeyKAWQVKBVTQKAOP-OAHLLOKOSA-N
XLogP2.99
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate (CID 11236256) is tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate is CCc1nnc2n1CCN(C(=O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate?
The InChIKey is KAWQVKBVTQKAOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H29F2N5O3/c1-5-18-26-27-19-13-28(8-9-29(18)19)20(30)12-15(25-21(31)32-22(2,3)4)10-14-6-7-16(23)17(24)11-14/h6-7,11,15H,5,8-10,12-13H2,1-4H3,(H,25,31)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-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-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate has a molecular weight of 449.50 g/mol, XLogP of 2.99, 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)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11236256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).