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

C21H21ClFN5O — CID 58179168

IUPAC(2S)-2-amino-1-[3-(4-chloroanilino)-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(Cl)cc2)C1
InChIInChI=1S/C21H21ClFN5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-6-16(23)7-3-14)20(28)25-17-8-4-15(22)5-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1
InChIKeyTVKQASPLBDLNNX-ZDUSSCGKSA-N
MW413.88 g/mol
LogP3.78
Rot. Bonds4

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

(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 58179168) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(4-chloroanilino)-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-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID58179168
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name(2S)-2-amino-1-[3-(4-chloroanilino)-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(Cl)cc2)C1
InChIInChI=1S/C21H21ClFN5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-6-16(23)7-3-14)20(28)25-17-8-4-15(22)5-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1
InChIKeyTVKQASPLBDLNNX-ZDUSSCGKSA-N
XLogP3.78
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(4-chloroanilino)-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-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 58179168) is (2S)-2-amino-1-[3-(4-chloroanilino)-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-chloroanilino)-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-chloroanilino)-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(Cl)cc2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is TVKQASPLBDLNNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-13(24)21(29)27-10-11-28-18(12-27)26-19(14-2-6-16(23)7-3-14)20(28)25-17-8-4-15(22)5-9-17/h2-9,13,25H,10-12,24H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
(2S)-2-amino-1-[3-(4-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 413.88 g/mol, XLogP of 3.78, 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-chloroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 58179168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).