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

C22H29FN4O2 — CID 58135574

IUPAC(2S)-2-[2-[3-(4-fluorophenyl)-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(F)cc2)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)16(21(29)24-4)12-18(28)19-17-13-26(5)10-11-27(17)20(25-19)14-6-8-15(23)9-7-14/h6-9,16H,10-13H2,1-5H3,(H,24,29)/t16-/m1/s1
InChIKeyJQLOTLINOZQTFU-MRXNPFEDSA-N
MW400.50 g/mol
LogP3.12
Rot. Bonds5

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

(2S)-2-[2-[3-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135574) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-2-[2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135574
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name(2S)-2-[2-[3-(4-fluorophenyl)-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(F)cc2)n2c1CN(C)CC2)C(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-22(2,3)16(21(29)24-4)12-18(28)19-17-13-26(5)10-11-27(17)20(25-19)14-6-8-15(23)9-7-14/h6-9,16H,10-13H2,1-5H3,(H,24,29)/t16-/m1/s1
InChIKeyJQLOTLINOZQTFU-MRXNPFEDSA-N
XLogP3.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135574) is (2S)-2-[2-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(F)cc2)n2c1CN(C)CC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is JQLOTLINOZQTFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-22(2,3)16(21(29)24-4)12-18(28)19-17-13-26(5)10-11-27(17)20(25-19)14-6-8-15(23)9-7-14/h6-9,16H,10-13H2,1-5H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 400.50 g/mol, XLogP of 3.12, 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-(4-fluorophenyl)-7-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).