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

C28H23ClN4O4 — CID 170422378

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

6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 170422378) has the molecular formula C28H23ClN4O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• PubChem CID: 170422378
• Molecular Formula: C28H23ClN4O4
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.14
• IUPAC Name: 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(C4(C#N)CC4)nc3)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H23ClN4O4/c1-14-10-18(16(3)32-20-5-7-22(29)33-23(20)27(35)36)26-19(11-14)24(34)15(2)25(37-26)17-4-6-21(31-12-17)28(13-30)8-9-28/h4-7,10-12,16,32H,8-9H2,1-3H3,(H,35,36)/t16-/m1/s1
• InChIKey: QELJNQQSJHHTAL-MRXNPFEDSA-N
• XLogP: 5.95
• TPSA: 129.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	5.95
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-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 170422378) is 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-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-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccc(C4(C#N)CC4)nc3)c(C)c(=O)c2c1.

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

The InChIKey is QELJNQQSJHHTAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c1-14-10-18(16(3)32-20-5-7-22(29)33-23(20)27(35)36)26-19(11-14)24(34)15(2)25(37-26)17-4-6-21(31-12-17)28(13-30)8-9-28/h4-7,10-12,16,32H,8-9H2,1-3H3,(H,35,36)/t16-/m1/s1.

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

6-chloro-3-[[(1R)-1-[2-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 514.97 g/mol, XLogP of 5.95, 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-[6-(1-cyanocyclopropyl)-3-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 170422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).