6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H23ClF2N2O4 — CID 176864704

About 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864704) has the molecular formula C25H23ClF2N2O4 and a molecular weight of 488.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 176864704
• Molecular Formula: C25H23ClF2N2O4
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.13
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(C3=CCC(F)(F)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H23ClF2N2O4/c1-12-10-16(14(3)29-18-4-5-19(26)30-20(18)24(32)33)23-17(11-12)21(31)13(2)22(34-23)15-6-8-25(27,28)9-7-15/h4-6,10-11,14,29H,7-9H2,1-3H3,(H,32,33)/t14-/m1/s1
• InChIKey: DBHQBJQBAKHYAM-CQSZACIVSA-N
• XLogP: 6.53
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864704) is 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(C3=CCC(F)(F)CC3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is DBHQBJQBAKHYAM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23ClF2N2O4/c1-12-10-16(14(3)29-18-4-5-19(26)30-20(18)24(32)33)23-17(11-12)21(31)13(2)22(34-23)15-6-8-25(27,28)9-7-15/h4-6,10-11,14,29H,7-9H2,1-3H3,(H,32,33)/t14-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 488.92 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(4,4-difluorocyclohexen-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).