5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

C27H29F3N4O2S — CID 170056665

About 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine

5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (PubChem CID 170056665) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• PubChem CID: 170056665
• Molecular Formula: C27H29F3N4O2S
• Molecular Weight: 530.62 g/mol
• Exact Mass: 530.20
• IUPAC Name: 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine
• SMILES: COC(C)(C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1)C(F)(F)F
• InChI: InChI=1S/C27H29F3N4O2S/c1-26(35-3,27(28,29)30)10-7-18-5-4-6-19(13-18)17-36-22-14-21(15-32-24(22)31)23-16-33-25(37-23)20-8-11-34(2)12-9-20/h4-6,13-16,20H,8-9,11-12,17H2,1-3H3,(H2,31,32)
• InChIKey: SAGDXHFCZIJUBK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The IUPAC name of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine (CID 170056665) is 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine.

What is the SMILES notation for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The canonical SMILES for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is COC(C)(C#Cc1cccc(COc2cc(-c3cnc(C4CCN(C)CC4)s3)cnc2N)c1)C(F)(F)F.

What is the InChIKey of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

The InChIKey is SAGDXHFCZIJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2S/c1-26(35-3,27(28,29)30)10-7-18-5-4-6-19(13-18)17-36-22-14-21(15-32-24(22)31)23-16-33-25(37-23)20-8-11-34(2)12-9-20/h4-6,13-16,20H,8-9,11-12,17H2,1-3H3,(H2,31,32).

What are the key properties of 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine?

5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine has a molecular weight of 530.62 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-(4,4,4-trifluoro-3-methoxy-3-methylbut-1-ynyl)phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 170056665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).