1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

C30H33Cl2F2N3O4 — CID 66720798

About 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 66720798) has the molecular formula C30H33Cl2F2N3O4 and a molecular weight of 608.51 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• PubChem CID: 66720798
• Molecular Formula: C30H33Cl2F2N3O4
• Molecular Weight: 608.51 g/mol
• Exact Mass: 607.18
• IUPAC Name: 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride
• SMILES: CN(C)CCCOc1cc(-c2nc(C(=O)NC3(C(=O)O)CCCCC3)ccc2-c2c(F)cccc2F)ccc1Cl.Cl
• InChI: InChI=1S/C30H32ClF2N3O4.ClH/c1-36(2)16-7-17-40-25-18-19(10-12-21(25)31)27-20(26-22(32)8-6-9-23(26)33)11-13-24(34-27)28(37)35-30(29(38)39)14-4-3-5-15-30;/h6,8-13,18H,3-5,7,14-17H2,1-2H3,(H,35,37)(H,38,39);1H
• InChIKey: REKHKZUWOUCIGG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.51
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride (CID 66720798) is 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is CN(C)CCCOc1cc(-c2nc(C(=O)NC3(C(=O)O)CCCCC3)ccc2-c2c(F)cccc2F)ccc1Cl.Cl.

What is the InChIKey of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

The InChIKey is REKHKZUWOUCIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF2N3O4.ClH/c1-36(2)16-7-17-40-25-18-19(10-12-21(25)31)27-20(26-22(32)8-6-9-23(26)33)11-13-24(34-27)28(37)35-30(29(38)39)14-4-3-5-15-30;/h6,8-13,18H,3-5,7,14-17H2,1-2H3,(H,35,37)(H,38,39);1H.

What are the key properties of 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride?

1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 608.51 g/mol, XLogP of 6.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 66720798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).