6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)

C105H88Cl6F2N6O12 — CID 161247271

About 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)

6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate) (PubChem CID 161247271) has the molecular formula C105H88Cl6F2N6O12 and a molecular weight of 1876.60 g/mol. Its IUPAC name is 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate).

Molecular Properties

• Compound Name: 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)
• PubChem CID: 161247271
• Molecular Formula: C105H88Cl6F2N6O12
• Molecular Weight: 1876.60 g/mol
• Exact Mass: 1872.46
• IUPAC Name: 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)
• SMILES: COC(=O)c1ccnc2c1CC(Cc1cc(C)c(Cl)c(F)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)cc(F)c1Cl.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl
• InChI: InChI=1S/C18H15ClFNO2.2C18H16ClNO2.C17H13ClFNO2.2C17H14ClNO2/c1-10-5-11(8-15(20)17(10)19)6-12-7-14-13(18(22)23-2)3-4-21-16(14)9-12;2*1-11-7-12(3-4-16(11)19)8-13-9-15-14(18(21)22-2)5-6-20-17(15)10-13;1-9-4-10(7-14(19)16(9)18)5-11-6-13-12(17(21)22)2-3-20-15(13)8-11;2*1-10-6-11(2-3-15(10)18)7-12-8-14-13(17(20)21)4-5-19-16(14)9-12/h3-5,8-9H,6-7H2,1-2H3;2*3-7,10H,8-9H2,1-2H3;2-4,7-8H,5-6H2,1H3,(H,21,22);2*2-6,9H,7-8H2,1H3,(H,20,21)
• InChIKey: VAUMUHSMRKKCQJ-UHFFFAOYSA-N
• XLogP: 24.09
• TPSA: 268.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.60
LogP ≤ 5	24.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)?

The IUPAC name of 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate) (CID 161247271) is 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate).

What is the SMILES notation for 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)?

The canonical SMILES for 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate) is COC(=O)c1ccnc2c1CC(Cc1cc(C)c(Cl)c(F)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.COC(=O)c1ccnc2c1CC(Cc1ccc(Cl)c(C)c1)=C2.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)cc(F)c1Cl.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.Cc1cc(CC2=Cc3nccc(C(=O)O)c3C2)ccc1Cl.

What is the InChIKey of 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)?

The InChIKey is VAUMUHSMRKKCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2.2C18H16ClNO2.C17H13ClFNO2.2C17H14ClNO2/c1-10-5-11(8-15(20)17(10)19)6-12-7-14-13(18(22)23-2)3-4-21-16(14)9-12;2*1-11-7-12(3-4-16(11)19)8-13-9-15-14(18(21)22-2)5-6-20-17(15)10-13;1-9-4-10(7-14(19)16(9)18)5-11-6-13-12(17(21)22)2-3-20-15(13)8-11;2*1-10-6-11(2-3-15(10)18)7-12-8-14-13(17(20)21)4-5-19-16(14)9-12/h3-5,8-9H,6-7H2,1-2H3;2*3-7,10H,8-9H2,1-2H3;2-4,7-8H,5-6H2,1H3,(H,21,22);2*2-6,9H,7-8H2,1H3,(H,20,21).

What are the key properties of 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate)?

6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate) has a molecular weight of 1876.60 g/mol, XLogP of 24.09, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid;bis(6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylic acid);methyl 6-[(4-chloro-3-fluoro-5-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate;bis(methyl 6-[(4-chloro-3-methylphenyl)methyl]-5H-cyclopenta[b]pyridine-4-carboxylate) is sourced from PubChem (CID 161247271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).