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

C24H21ClF2N6OS — CID 58179022

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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 58179022) has the molecular formula C24H21ClF2N6OS and a molecular weight of 514.99 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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-1-one
• PubChem CID: 58179022
• Molecular Formula: C24H21ClF2N6OS
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.12
• 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-(1,3-thiazol-4-yl)propan-1-one
• SMILES: N[C@@H](Cc1cscn1)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1
• InChI: InChI=1S/C24H21ClF2N6OS/c25-18-6-5-16(9-19(18)27)30-23-22(14-1-3-15(26)4-2-14)31-21-11-32(7-8-33(21)23)24(34)20(28)10-17-12-35-13-29-17/h1-6,9,12-13,20,30H,7-8,10-11,28H2/t20-/m0/s1
• InChIKey: NCIGUXNQVOPRIE-FQEVSTJZSA-N
• XLogP: 4.59
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-1-one (CID 58179022) 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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-1-one is N[C@@H](Cc1cscn1)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-(1,3-thiazol-4-yl)propan-1-one?

The InChIKey is NCIGUXNQVOPRIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21ClF2N6OS/c25-18-6-5-16(9-19(18)27)30-23-22(14-1-3-15(26)4-2-14)31-21-11-32(7-8-33(21)23)24(34)20(28)10-17-12-35-13-29-17/h1-6,9,12-13,20,30H,7-8,10-11,28H2/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-(1,3-thiazol-4-yl)propan-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-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 514.99 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 58179022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).