(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C21H27FN4O2 — CID 58135689

IUPAC(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(F)c2)n2c1CNCC2)C(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)15(20(28)23-4)11-17(27)18-16-12-24-8-9-26(16)19(25-18)13-6-5-7-14(22)10-13/h5-7,10,15,24H,8-9,11-12H2,1-4H3,(H,23,28)/t15-/m1/s1
InChIKeyURYKGKXJUKVXNC-OAHLLOKOSA-N
MW386.47 g/mol
LogP2.77
Rot. Bonds5

About (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 58135689) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID58135689
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(F)c2)n2c1CNCC2)C(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-21(2,3)15(20(28)23-4)11-17(27)18-16-12-24-8-9-26(16)19(25-18)13-6-5-7-14(22)10-13/h5-7,10,15,24H,8-9,11-12H2,1-4H3,(H,23,28)/t15-/m1/s1
InChIKeyURYKGKXJUKVXNC-OAHLLOKOSA-N
XLogP2.77
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 58135689) is (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is CNC(=O)[C@@H](CC(=O)c1nc(-c2cccc(F)c2)n2c1CNCC2)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is URYKGKXJUKVXNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-21(2,3)15(20(28)23-4)11-17(27)18-16-12-24-8-9-26(16)19(25-18)13-6-5-7-14(22)10-13/h5-7,10,15,24H,8-9,11-12H2,1-4H3,(H,23,28)/t15-/m1/s1.
What are the key properties of (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
(2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 386.47 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(3-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-1-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 58135689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).