4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

C38H37ClFN3O6 — CID 170645511

About 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 170645511) has the molecular formula C38H37ClFN3O6 and a molecular weight of 686.18 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 170645511
• Molecular Formula: C38H37ClFN3O6
• Molecular Weight: 686.18 g/mol
• Exact Mass: 685.24
• IUPAC Name: 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-n2ncc3c(-c4cccc(-c5cc(F)c(CN(C)C6CCC(C(=O)O)CC6)c(OC)c5)c4Cl)cccc32)cc(OC)c1C=O
• InChI: InChI=1S/C38H37ClFN3O6/c1-42(24-13-11-22(12-14-24)38(45)46)20-30-32(40)15-23(16-34(30)47-2)26-7-5-9-28(37(26)39)27-8-6-10-33-29(27)19-41-43(33)25-17-35(48-3)31(21-44)36(18-25)49-4/h5-10,15-19,21-22,24H,11-14,20H2,1-4H3,(H,45,46)
• InChIKey: APAIJGBNNOYICG-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.18
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 170645511) is 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-n2ncc3c(-c4cccc(-c5cc(F)c(CN(C)C6CCC(C(=O)O)CC6)c(OC)c5)c4Cl)cccc32)cc(OC)c1C=O.

What is the InChIKey of 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is APAIJGBNNOYICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClFN3O6/c1-42(24-13-11-22(12-14-24)38(45)46)20-30-32(40)15-23(16-34(30)47-2)26-7-5-9-28(37(26)39)27-8-6-10-33-29(27)19-41-43(33)25-17-35(48-3)31(21-44)36(18-25)49-4/h5-10,15-19,21-22,24H,11-14,20H2,1-4H3,(H,45,46).

What are the key properties of 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 686.18 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-chloro-3-[1-(4-formyl-3,5-dimethoxyphenyl)indazol-4-yl]phenyl]-2-fluoro-6-methoxyphenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170645511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).