6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

C22H20ClN5O3 — CID 135385499

About 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385499) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
• PubChem CID: 135385499
• Molecular Formula: C22H20ClN5O3
• Molecular Weight: 437.89 g/mol
• Exact Mass: 437.13
• IUPAC Name: 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
• SMILES: CC[C@@H]1C[C@H]1Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12
• InChI: InChI=1S/C22H20ClN5O3/c1-3-11-6-15(11)26-17-9-20(29)28(2)19-5-4-12(7-13(17)19)25-16-8-18(22(30)31)27-21(23)14(16)10-24/h4-5,7-9,11,15,26H,3,6H2,1-2H3,(H,25,27)(H,30,31)/t11-,15-/m1/s1
• InChIKey: CSEOQPILJBLVJE-IAQYHMDHSA-N
• XLogP: 4.11
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
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-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?

The IUPAC name of 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385499) is 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?

The canonical SMILES for 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is CC[C@@H]1C[C@H]1Nc1cc(=O)n(C)c2ccc(Nc3cc(C(=O)O)nc(Cl)c3C#N)cc12.

What is the InChIKey of 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?

The InChIKey is CSEOQPILJBLVJE-IAQYHMDHSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-3-11-6-15(11)26-17-9-20(29)28(2)19-5-4-12(7-13(17)19)25-16-8-18(22(30)31)27-21(23)14(16)10-24/h4-5,7-9,11,15,26H,3,6H2,1-2H3,(H,25,27)(H,30,31)/t11-,15-/m1/s1.

What are the key properties of 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?

6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 437.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-5-cyano-4-[[4-[[(1R,2R)-2-ethylcyclopropyl]amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).