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

C23H24ClF2N5O — CID 57495867

IUPAC(2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C23H24ClF2N5O/c1-13(2)20(27)23(32)30-9-10-31-19(12-30)29-21(14-3-5-15(25)6-4-14)22(31)28-16-7-8-17(24)18(26)11-16/h3-8,11,13,20,28H,9-10,12,27H2,1-2H3/t20-/m0/s1
InChIKeyIZCURFWJUTTYLI-FQEVSTJZSA-N
MW459.93 g/mol
LogP4.55
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]-3-methylbutan-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]-3-methylbutan-1-one (PubChem CID 57495867) has the molecular formula C23H24ClF2N5O and a molecular weight of 459.93 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]-3-methylbutan-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]-3-methylbutan-1-one
PubChem CID57495867
Molecular FormulaC23H24ClF2N5O
Molecular Weight459.93 g/mol
Exact Mass459.16
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]-3-methylbutan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C23H24ClF2N5O/c1-13(2)20(27)23(32)30-9-10-31-19(12-30)29-21(14-3-5-15(25)6-4-14)22(31)28-16-7-8-17(24)18(26)11-16/h3-8,11,13,20,28H,9-10,12,27H2,1-2H3/t20-/m0/s1
InChIKeyIZCURFWJUTTYLI-FQEVSTJZSA-N
XLogP4.55
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.55
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]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one (CID 57495867) is (2S)-2-amino-1-[3-(4-chloro-3-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-methylbutan-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]-3-methylbutan-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]-3-methylbutan-1-one is CC(C)[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]-3-methylbutan-1-one?
The InChIKey is IZCURFWJUTTYLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClF2N5O/c1-13(2)20(27)23(32)30-9-10-31-19(12-30)29-21(14-3-5-15(25)6-4-14)22(31)28-16-7-8-17(24)18(26)11-16/h3-8,11,13,20,28H,9-10,12,27H2,1-2H3/t20-/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]-3-methylbutan-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]-3-methylbutan-1-one has a molecular weight of 459.93 g/mol, XLogP of 4.55, 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]-3-methylbutan-1-one is sourced from PubChem (CID 57495867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).