(3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

C20H15BrF3N5OS — CID 149134513

About (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one

(3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (PubChem CID 149134513) has the molecular formula C20H15BrF3N5OS and a molecular weight of 510.34 g/mol. Its IUPAC name is (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
• PubChem CID: 149134513
• Molecular Formula: C20H15BrF3N5OS
• Molecular Weight: 510.34 g/mol
• Exact Mass: 509.01
• IUPAC Name: (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1cn2c(Br)cnc2cn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C20H15BrF3N5OS/c1-11(6-15(30)14-10-29-17(21)8-26-18(29)9-25-14)16-7-27-19(31-16)28-13-4-2-12(3-5-13)20(22,23)24/h2-5,7-11H,6H2,1H3,(H,27,28)/t11-/m0/s1
• InChIKey: RDUPGEMCNYXNRR-NSHDSACASA-N
• XLogP: 6.09
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.34
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The IUPAC name of (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one (CID 149134513) is (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one.

What is the SMILES notation for (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The canonical SMILES for (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is C[C@@H](CC(=O)c1cn2c(Br)cnc2cn1)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

The InChIKey is RDUPGEMCNYXNRR-NSHDSACASA-N. The full InChI is InChI=1S/C20H15BrF3N5OS/c1-11(6-15(30)14-10-29-17(21)8-26-18(29)9-25-14)16-7-27-19(31-16)28-13-4-2-12(3-5-13)20(22,23)24/h2-5,7-11H,6H2,1H3,(H,27,28)/t11-/m0/s1.

What are the key properties of (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one?

(3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 510.34 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-bromoimidazo[1,2-a]pyrazin-6-yl)-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 149134513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).