6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C27H23ClFN3O4 — CID 156876740

About 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 156876740) has the molecular formula C27H23ClFN3O4 and a molecular weight of 507.95 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 156876740
• Molecular Formula: C27H23ClFN3O4
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-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(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H23ClFN3O4/c1-13-8-19(15(3)30-21-6-7-22(28)31-23(21)27(34)35)25-20(9-13)24(33)14(2)26(36-25)32-11-16-4-5-18(29)10-17(16)12-32/h4-10,15,30H,11-12H2,1-3H3,(H,34,35)/t15-/m1/s1
• InChIKey: OYRLDZQGVXVAAA-OAHLLOKOSA-N
• XLogP: 5.99
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	5.99
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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 156876740) is 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-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(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The InChIKey is OYRLDZQGVXVAAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H23ClFN3O4/c1-13-8-19(15(3)30-21-6-7-22(28)31-23(21)27(34)35)25-20(9-13)24(33)14(2)26(36-25)32-11-16-4-5-18(29)10-17(16)12-32/h4-10,15,30H,11-12H2,1-3H3,(H,34,35)/t15-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

6-chloro-3-[[(1R)-1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 507.95 g/mol, XLogP of 5.99, 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-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 156876740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).