N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C21H22ClF3N4O4S — CID 154702315

About N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 154702315) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 154702315
• Molecular Formula: C21H22ClF3N4O4S
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.10
• IUPAC Name: N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: COc1cc(CO)c(-c2cn3ccc(N4CCC(NS(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl
• InChI: InChI=1S/C21H22ClF3N4O4S/c1-33-19-8-13(12-30)16(10-17(19)22)18-11-29-7-4-15(9-20(29)26-18)28-5-2-14(3-6-28)27-34(31,32)21(23,24)25/h4,7-11,14,27,30H,2-3,5-6,12H2,1H3
• InChIKey: CQCMLMBMGUSIQD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 154702315) is N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is COc1cc(CO)c(-c2cn3ccc(N4CCC(NS(=O)(=O)C(F)(F)F)CC4)cc3n2)cc1Cl.

What is the InChIKey of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is CQCMLMBMGUSIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c1-33-19-8-13(12-30)16(10-17(19)22)18-11-29-7-4-15(9-20(29)26-18)28-5-2-14(3-6-28)27-34(31,32)21(23,24)25/h4,7-11,14,27,30H,2-3,5-6,12H2,1H3.

What are the key properties of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?

N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 518.95 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 154702315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).