6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

C79H74Cl2F2N8O12 — CID 167541942

About 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (PubChem CID 167541942) has the molecular formula C79H74Cl2F2N8O12 and a molecular weight of 1436.41 g/mol. Its IUPAC name is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 167541942
• Molecular Formula: C79H74Cl2F2N8O12
• Molecular Weight: 1436.41 g/mol
• Exact Mass: 1434.48
• IUPAC Name: 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCCCC3)c(C)c(=O)c2c1.Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1.Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H25FN2O4.C27H23ClFN3O4.C24H26ClN3O4/c1-15-10-22(17(3)30-24-7-5-4-6-21(24)28(33)34)26-23(11-15)25(32)16(2)27(35-26)31-13-18-8-9-20(29)12-19(18)14-31;1-13-8-19(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;1-13-11-16(15(3)26-18-7-8-19(25)27-20(18)24(30)31)22-17(12-13)21(29)14(2)23(32-22)28-9-5-4-6-10-28/h4-12,17,30H,13-14H2,1-3H3,(H,33,34);4-10,15,30H,11-12H2,1-3H3,(H,34,35);7-8,11-12,15,26H,4-6,9-10H2,1-3H3,(H,30,31)
• InChIKey: BHRVDHHALSKYDE-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 274.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1436.41
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid (CID 167541942) is 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3CCCCC3)c(C)c(=O)c2c1.Cc1cc(C(C)Nc2ccc(Cl)nc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1.Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(N3Cc4ccc(F)cc4C3)c(C)c(=O)c2c1.

What is the InChIKey of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

The InChIKey is BHRVDHHALSKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4.C27H23ClFN3O4.C24H26ClN3O4/c1-15-10-22(17(3)30-24-7-5-4-6-21(24)28(33)34)26-23(11-15)25(32)16(2)27(35-26)31-13-18-8-9-20(29)12-19(18)14-31;1-13-8-19(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;1-13-11-16(15(3)26-18-7-8-19(25)27-20(18)24(30)31)22-17(12-13)21(29)14(2)23(32-22)28-9-5-4-6-10-28/h4-12,17,30H,13-14H2,1-3H3,(H,33,34);4-10,15,30H,11-12H2,1-3H3,(H,34,35);7-8,11-12,15,26H,4-6,9-10H2,1-3H3,(H,30,31).

What are the key properties of 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid?

6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid has a molecular weight of 1436.41 g/mol, XLogP of 17.25, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethylamino]pyridine-2-carboxylic acid;6-chloro-3-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]pyridine-2-carboxylic acid;2-[1-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 167541942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).