6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane

C29H26Cl2F2N4O4 — CID 123508131

About 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane

6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane (PubChem CID 123508131) has the molecular formula C29H26Cl2F2N4O4 and a molecular weight of 603.45 g/mol. Its IUPAC name is 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane.

Molecular Properties

• Compound Name: 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane
• PubChem CID: 123508131
• Molecular Formula: C29H26Cl2F2N4O4
• Molecular Weight: 603.45 g/mol
• Exact Mass: 602.13
• IUPAC Name: 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane
• SMILES: O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC4(CC3)CC4)c(F)c2)ccc1Cl
• InChI: InChI=1S/C29H26Cl2F2N4O4/c30-20-3-1-17(13-26(20)36(38)39)24-5-6-25(18-2-4-21(31)27(14-18)37(40)41)35(24)19-15-22(32)28(23(33)16-19)34-11-9-29(7-8-29)10-12-34/h1-4,13-16,24-25H,5-12H2
• InChIKey: RYAJVAMCRWGSCR-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 92.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.45
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane?

The IUPAC name of 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane (CID 123508131) is 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane.

What is the SMILES notation for 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane?

The canonical SMILES for 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC4(CC3)CC4)c(F)c2)ccc1Cl.

What is the InChIKey of 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane?

The InChIKey is RYAJVAMCRWGSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F2N4O4/c30-20-3-1-17(13-26(20)36(38)39)24-5-6-25(18-2-4-21(31)27(14-18)37(40)41)35(24)19-15-22(32)28(23(33)16-19)34-11-9-29(7-8-29)10-12-34/h1-4,13-16,24-25H,5-12H2.

What are the key properties of 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane?

6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane has a molecular weight of 603.45 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-6-azaspiro[2.5]octane is sourced from PubChem (CID 123508131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).