(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C23H31FN4O2 — CID 58135563

IUPAC(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-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(-c2ccc(C)cc2F)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C23H31FN4O2/c1-14-7-8-15(17(24)11-14)21-26-20(18-13-27(6)9-10-28(18)21)19(29)12-16(22(30)25-5)23(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,25,30)/t16-/m1/s1
InChIKeyVZMSEVNCSLJKGD-MRXNPFEDSA-N
MW414.53 g/mol
LogP3.42
Rot. Bonds5

About (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135563) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135563
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-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(-c2ccc(C)cc2F)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C23H31FN4O2/c1-14-7-8-15(17(24)11-14)21-26-20(18-13-27(6)9-10-28(18)21)19(29)12-16(22(30)25-5)23(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,25,30)/t16-/m1/s1
InChIKeyVZMSEVNCSLJKGD-MRXNPFEDSA-N
XLogP3.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135563) is (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-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(-c2ccc(C)cc2F)n2c1CN(C)CC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is VZMSEVNCSLJKGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-14-7-8-15(17(24)11-14)21-26-20(18-13-27(6)9-10-28(18)21)19(29)12-16(22(30)25-5)23(2,3)4/h7-8,11,16H,9-10,12-13H2,1-6H3,(H,25,30)/t16-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(2-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 414.53 g/mol, XLogP of 3.42, 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-fluoro-4-methylphenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).