(2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate

C26H19ClF4N4O4S — CID 87288073

About (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate (PubChem CID 87288073) has the molecular formula C26H19ClF4N4O4S and a molecular weight of 594.97 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate
• PubChem CID: 87288073
• Molecular Formula: C26H19ClF4N4O4S
• Molecular Weight: 594.97 g/mol
• Exact Mass: 594.08
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4c(Cl)cncc4s3)c(F)c2)cc1)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H19ClF4N4O4S/c1-12(2)20(23(37)39-24(38)26(29,30)31)34-22(36)14-5-3-13(4-6-14)15-7-8-18(17(28)9-15)33-25-35-21-16(27)10-32-11-19(21)40-25/h3-12,20H,1-2H3,(H,33,35)(H,34,36)/t20-/m0/s1
• InChIKey: JKKMIYHXAYUOIC-FQEVSTJZSA-N
• XLogP: 6.28
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.97
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate (CID 87288073) is (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4c(Cl)cncc4s3)c(F)c2)cc1)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate?

The InChIKey is JKKMIYHXAYUOIC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H19ClF4N4O4S/c1-12(2)20(23(37)39-24(38)26(29,30)31)34-22(36)14-5-3-13(4-6-14)15-7-8-18(17(28)9-15)33-25-35-21-16(27)10-32-11-19(21)40-25/h3-12,20H,1-2H3,(H,33,35)(H,34,36)/t20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate has a molecular weight of 594.97 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 87288073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).