tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C31H37FN7O4+ — CID 171724900

About tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 171724900) has the molecular formula C31H37FN7O4+ and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 171724900
• Molecular Formula: C31H37FN7O4+
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.29
• IUPAC Name: tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cc(O[C@H](C)[n+]3ccc(F)cc3)n3c(C#N)cnc3c2)c(CCO)nn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H37FN7O4/c1-20-29(26(10-15-40)35-39(20)24-8-13-37(14-9-24)30(41)43-31(3,4)5)22-16-27-34-19-25(18-33)38(27)28(17-22)42-21(2)36-11-6-23(32)7-12-36/h6-7,11-12,16-17,19,21,24,40H,8-10,13-15H2,1-5H3/q+1/t21-/m1/s1
• InChIKey: CAMBPULQYZRHJM-OAQYLSRUSA-N
• XLogP: 4.51
• TPSA: 121.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 171724900) is tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(-c2cc(O[C@H](C)[n+]3ccc(F)cc3)n3c(C#N)cnc3c2)c(CCO)nn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is CAMBPULQYZRHJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H37FN7O4/c1-20-29(26(10-15-40)35-39(20)24-8-13-37(14-9-24)30(41)43-31(3,4)5)22-16-27-34-19-25(18-33)38(27)28(17-22)42-21(2)36-11-6-23(32)7-12-36/h6-7,11-12,16-17,19,21,24,40H,8-10,13-15H2,1-5H3/q+1/t21-/m1/s1.

What are the key properties of tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[3-cyano-5-[(1R)-1-(4-fluoropyridin-1-ium-1-yl)ethoxy]imidazo[1,2-a]pyridin-7-yl]-3-(2-hydroxyethyl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171724900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).