(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one

C22H21ClF3N5O2S — CID 160882227

About (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one

(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one (PubChem CID 160882227) has the molecular formula C22H21ClF3N5O2S and a molecular weight of 511.96 g/mol. Its IUPAC name is (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one.

Molecular Properties

• Compound Name: (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one
• PubChem CID: 160882227
• Molecular Formula: C22H21ClF3N5O2S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.11
• IUPAC Name: (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one
• SMILES: C[C@@H](CC(=O)c1cnc2n1CCCN2C)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H21ClF3N5O2S/c1-12(6-17(32)16-10-29-21-30(2)4-3-5-31(16)21)20-28-11-19(34-20)18(33)8-13-7-14(22(24,25)26)15(23)9-27-13/h7,9-12H,3-6,8H2,1-2H3/t12-/m0/s1
• InChIKey: SNELADAPLUDJJK-LBPRGKRZSA-N
• XLogP: 5.05
• TPSA: 80.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one?

The IUPAC name of (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one (CID 160882227) is (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one.

What is the SMILES notation for (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one?

The canonical SMILES for (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one is C[C@@H](CC(=O)c1cnc2n1CCCN2C)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one?

The InChIKey is SNELADAPLUDJJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S/c1-12(6-17(32)16-10-29-21-30(2)4-3-5-31(16)21)20-28-11-19(34-20)18(33)8-13-7-14(22(24,25)26)15(23)9-27-13/h7,9-12H,3-6,8H2,1-2H3/t12-/m0/s1.

What are the key properties of (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one?

(3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one has a molecular weight of 511.96 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]-1-(8-methyl-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-3-yl)butan-1-one is sourced from PubChem (CID 160882227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).