6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine

C24H18Cl2F2N5O+ — CID 122632599

About 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine

6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine (PubChem CID 122632599) has the molecular formula C24H18Cl2F2N5O+ and a molecular weight of 501.34 g/mol. Its IUPAC name is 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine
• PubChem CID: 122632599
• Molecular Formula: C24H18Cl2F2N5O+
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.09
• IUPAC Name: 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine
• SMILES: CO[n+]1cc(-c2cc(Cl)ccc2C(F)F)cc2c1C1(CC2)c2ncc(-c3ccc(N)nc3Cl)n21
• InChI: InChI=1S/C24H18Cl2F2N5O/c1-34-32-11-13(17-9-14(25)2-3-15(17)22(27)28)8-12-6-7-24(20(12)32)23-30-10-18(33(23)24)16-4-5-19(29)31-21(16)26/h2-5,8-11,22H,6-7H2,1H3,(H2,29,31)/q+1
• InChIKey: SRGXNDDBOVMTQY-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 69.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine?

The IUPAC name of 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine (CID 122632599) is 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine.

What is the SMILES notation for 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine?

The canonical SMILES for 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine is CO[n+]1cc(-c2cc(Cl)ccc2C(F)F)cc2c1C1(CC2)c2ncc(-c3ccc(N)nc3Cl)n21.

What is the InChIKey of 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine?

The InChIKey is SRGXNDDBOVMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N5O/c1-34-32-11-13(17-9-14(25)2-3-15(17)22(27)28)8-12-6-7-24(20(12)32)23-30-10-18(33(23)24)16-4-5-19(29)31-21(16)26/h2-5,8-11,22H,6-7H2,1H3,(H2,29,31)/q+1.

What are the key properties of 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine?

6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine has a molecular weight of 501.34 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-[3'-[5-chloro-2-(difluoromethyl)phenyl]-1'-methoxyspiro[1,4-diazabicyclo[3.1.0]hexa-2,4-diene-6,7'-5,6-dihydrocyclopenta[b]pyridin-1-ium]-2-yl]pyridin-2-amine is sourced from PubChem (CID 122632599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).