N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide

C28H31F2N5O2 — CID 170717212

About N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide (PubChem CID 170717212) has the molecular formula C28H31F2N5O2 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide
• PubChem CID: 170717212
• Molecular Formula: C28H31F2N5O2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide
• SMILES: O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)oc1nc(-c3ccc([C@H]4CCCN4)cc3F)cn12
• InChI: InChI=1S/C28H31F2N5O2/c29-20-8-13-34(14-9-20)12-2-11-32-27(36)19-5-7-25-26(16-19)37-28-33-24(17-35(25)28)21-6-4-18(15-22(21)30)23-3-1-10-31-23/h4-7,15-17,20,23,31H,1-3,8-14H2,(H,32,36)/t23-/m1/s1
• InChIKey: RKXZAKCMAQJUGT-HSZRJFAPSA-N
• XLogP: 4.86
• TPSA: 74.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide?

The IUPAC name of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide (CID 170717212) is N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide.

What is the SMILES notation for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide?

The canonical SMILES for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide is O=C(NCCCN1CCC(F)CC1)c1ccc2c(c1)oc1nc(-c3ccc([C@H]4CCCN4)cc3F)cn12.

What is the InChIKey of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide?

The InChIKey is RKXZAKCMAQJUGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H31F2N5O2/c29-20-8-13-34(14-9-20)12-2-11-32-27(36)19-5-7-25-26(16-19)37-28-33-24(17-35(25)28)21-6-4-18(15-22(21)30)23-3-1-10-31-23/h4-7,15-17,20,23,31H,1-3,8-14H2,(H,32,36)/t23-/m1/s1.

What are the key properties of N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide?

N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-fluoropiperidin-1-yl)propyl]-2-[2-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]imidazo[2,1-b][1,3]benzoxazole-6-carboxamide is sourced from PubChem (CID 170717212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).