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

C23H19ClF2N4O4 — CID 169269345

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

6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 169269345) has the molecular formula C23H19ClF2N4O4 and a molecular weight of 488.88 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 169269345
• Molecular Formula: C23H19ClF2N4O4
• Molecular Weight: 488.88 g/mol
• Exact Mass: 488.11
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-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(-c3cnn(C(F)F)c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C23H19ClF2N4O4/c1-10-6-14(12(3)28-16-4-5-17(24)29-18(16)22(32)33)21-15(7-10)19(31)11(2)20(34-21)13-8-27-30(9-13)23(25)26/h4-9,12,23,28H,1-3H3,(H,32,33)/t12-/m1/s1
• InChIKey: IAXGDUSRVZBVAZ-GFCCVEGCSA-N
• XLogP: 5.59
• TPSA: 110.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.88
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 169269345) is 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-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-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-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(-c3cnn(C(F)F)c3)c(C)c(=O)c2c1.

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

The InChIKey is IAXGDUSRVZBVAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H19ClF2N4O4/c1-10-6-14(12(3)28-16-4-5-17(24)29-18(16)22(32)33)21-15(7-10)19(31)11(2)20(34-21)13-8-27-30(9-13)23(25)26/h4-9,12,23,28H,1-3H3,(H,32,33)/t12-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 488.88 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 169269345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).