4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol

C20H24F4N4O — CID 171531671

About 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol

4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 171531671) has the molecular formula C20H24F4N4O and a molecular weight of 412.43 g/mol. Its IUPAC name is 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 171531671
• Molecular Formula: C20H24F4N4O
• Molecular Weight: 412.43 g/mol
• Exact Mass: 412.19
• IUPAC Name: 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol
• SMILES: CN1CC[C@@H](Nc2cccn3c(CC(F)(F)F)c(C#CC(C)(C)O)nc23)[C@@H](F)C1
• InChI: InChI=1S/C20H24F4N4O/c1-19(2,29)8-6-15-17(11-20(22,23)24)28-9-4-5-16(18(28)26-15)25-14-7-10-27(3)12-13(14)21/h4-5,9,13-14,25,29H,7,10-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: GJZUDNSOCMGXQX-UONOGXRCSA-N
• XLogP: 3.02
• TPSA: 52.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.43
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol (CID 171531671) is 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol is CN1CC[C@@H](Nc2cccn3c(CC(F)(F)F)c(C#CC(C)(C)O)nc23)[C@@H](F)C1.

What is the InChIKey of 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is GJZUDNSOCMGXQX-UONOGXRCSA-N. The full InChI is InChI=1S/C20H24F4N4O/c1-19(2,29)8-6-15-17(11-20(22,23)24)28-9-4-5-16(18(28)26-15)25-14-7-10-27(3)12-13(14)21/h4-5,9,13-14,25,29H,7,10-12H2,1-3H3/t13-,14+/m0/s1.

What are the key properties of 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol?

4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 412.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 171531671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).