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

C24H24ClF2N3O4 — CID 156876454

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

6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 156876454) has the molecular formula C24H24ClF2N3O4 and a molecular weight of 491.92 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-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-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 156876454
• Molecular Formula: C24H24ClF2N3O4
• Molecular Weight: 491.92 g/mol
• Exact Mass: 491.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-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(N3CCC(F)(F)CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C24H24ClF2N3O4/c1-12-10-15(14(3)28-17-4-5-18(25)29-19(17)23(32)33)21-16(11-12)20(31)13(2)22(34-21)30-8-6-24(26,27)7-9-30/h4-5,10-11,14,28H,6-9H2,1-3H3,(H,32,33)/t14-/m1/s1
• InChIKey: VYAUVUGFJVUCKL-CQSZACIVSA-N
• XLogP: 5.57
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.92
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-difluoropiperidin-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-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 156876454) is 6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-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-difluoropiperidin-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-difluoropiperidin-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(N3CCC(F)(F)CC3)c(C)c(=O)c2c1.

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

The InChIKey is VYAUVUGFJVUCKL-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClF2N3O4/c1-12-10-15(14(3)28-17-4-5-18(25)29-19(17)23(32)33)21-16(11-12)20(31)13(2)22(34-21)30-8-6-24(26,27)7-9-30/h4-5,10-11,14,28H,6-9H2,1-3H3,(H,32,33)/t14-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 491.92 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).