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

C22H22ClF2N5O — CID 57495882

IUPAC(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H22ClF2N5O/c1-2-18(26)22(31)29-9-10-30-19(12-29)28-20(13-3-5-14(24)6-4-13)21(30)27-15-7-8-16(23)17(25)11-15/h3-8,11,18,27H,2,9-10,12,26H2,1H3/t18-/m0/s1
InChIKeyLUCKGAUNLBUOCG-SFHVURJKSA-N
MW445.90 g/mol
LogP4.30
Rot. Bonds5

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

(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (PubChem CID 57495882) has the molecular formula C22H22ClF2N5O and a molecular weight of 445.90 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
PubChem CID57495882
Molecular FormulaC22H22ClF2N5O
Molecular Weight445.90 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C22H22ClF2N5O/c1-2-18(26)22(31)29-9-10-30-19(12-29)28-20(13-3-5-14(24)6-4-13)21(30)27-15-7-8-16(23)17(25)11-15/h3-8,11,18,27H,2,9-10,12,26H2,1H3/t18-/m0/s1
InChIKeyLUCKGAUNLBUOCG-SFHVURJKSA-N
XLogP4.30
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one (CID 57495882) is (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is CC[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
The InChIKey is LUCKGAUNLBUOCG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClF2N5O/c1-2-18(26)22(31)29-9-10-30-19(12-29)28-20(13-3-5-14(24)6-4-13)21(30)27-15-7-8-16(23)17(25)11-15/h3-8,11,18,27H,2,9-10,12,26H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one?
(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one has a molecular weight of 445.90 g/mol, XLogP of 4.30, 5 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-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 57495882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).