(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C22H28F2N4O2 — CID 58135586

IUPAC(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)ccc2F)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C22H28F2N4O2/c1-22(2,3)15(21(30)25-4)11-18(29)19-17-12-27(5)8-9-28(17)20(26-19)14-10-13(23)6-7-16(14)24/h6-7,10,15H,8-9,11-12H2,1-5H3,(H,25,30)/t15-/m1/s1
InChIKeyDBCIRAUXLHPDCH-OAHLLOKOSA-N
MW418.49 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135586) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135586
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)ccc2F)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C22H28F2N4O2/c1-22(2,3)15(21(30)25-4)11-18(29)19-17-12-27(5)8-9-28(17)20(26-19)14-10-13(23)6-7-16(14)24/h6-7,10,15H,8-9,11-12H2,1-5H3,(H,25,30)/t15-/m1/s1
InChIKeyDBCIRAUXLHPDCH-OAHLLOKOSA-N
XLogP3.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135586) is (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2cc(F)ccc2F)n2c1CN(C)CC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is DBCIRAUXLHPDCH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28F2N4O2/c1-22(2,3)15(21(30)25-4)11-18(29)19-17-12-27(5)8-9-28(17)20(26-19)14-10-13(23)6-7-16(14)24/h6-7,10,15H,8-9,11-12H2,1-5H3,(H,25,30)/t15-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 418.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(2,5-difluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).