(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C21H21F2N5O — CID 53387246

IUPAC(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIInChI=1S/C21H21F2N5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-4-15(22)5-3-14)20(28)25-17-8-6-16(23)7-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1
InChIKeyPLPBUDLQQFEQLJ-ZDUSSCGKSA-N
MW397.43 g/mol
LogP3.26
Rot. Bonds4

About (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 53387246) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID53387246
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1
InChIInChI=1S/C21H21F2N5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-4-15(22)5-3-14)20(28)25-17-8-6-16(23)7-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1
InChIKeyPLPBUDLQQFEQLJ-ZDUSSCGKSA-N
XLogP3.26
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 53387246) is (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is C[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is PLPBUDLQQFEQLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-4-15(22)5-3-14)20(28)25-17-8-6-16(23)7-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
(2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 397.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 53387246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).