2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene

C26H23F4N3O5 — CID 144569902

About 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene

2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene (PubChem CID 144569902) has the molecular formula C26H23F4N3O5 and a molecular weight of 533.48 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene
• PubChem CID: 144569902
• Molecular Formula: C26H23F4N3O5
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.16
• IUPAC Name: 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene
• SMILES: Fc1ccccc1OC(F)(F)F.O=C(NC1CCOc2cccnc21)c1ccc(C(=O)O)c(NC2CC2)c1
• InChI: InChI=1S/C19H19N3O4.C7H4F4O/c23-18(22-14-7-9-26-16-2-1-8-20-17(14)16)11-3-6-13(19(24)25)15(10-11)21-12-4-5-12;8-5-3-1-2-4-6(5)12-7(9,10)11/h1-3,6,8,10,12,14,21H,4-5,7,9H2,(H,22,23)(H,24,25);1-4H
• InChIKey: KWIFEFKOPHRKNK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene?

The IUPAC name of 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene (CID 144569902) is 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene.

What is the SMILES notation for 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene?

The canonical SMILES for 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene is Fc1ccccc1OC(F)(F)F.O=C(NC1CCOc2cccnc21)c1ccc(C(=O)O)c(NC2CC2)c1.

What is the InChIKey of 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene?

The InChIKey is KWIFEFKOPHRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.C7H4F4O/c23-18(22-14-7-9-26-16-2-1-8-20-17(14)16)11-3-6-13(19(24)25)15(10-11)21-12-4-5-12;8-5-3-1-2-4-6(5)12-7(9,10)11/h1-3,6,8,10,12,14,21H,4-5,7,9H2,(H,22,23)(H,24,25);1-4H.

What are the key properties of 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene?

2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene has a molecular weight of 533.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylamino)-4-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-ylcarbamoyl)benzoic acid;1-fluoro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 144569902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).