tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate

C28H32F3N3O4 — CID 175516921

About tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 175516921) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
• PubChem CID: 175516921
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate
• SMILES: COc1cc2nc(C)cc(NC(C)c3cccc(C(F)F)c3F)c2cc1C1(O)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H32F3N3O4/c1-15-10-21(33-16(2)17-8-7-9-18(24(17)29)25(30)31)19-11-20(23(37-6)12-22(19)32-15)28(36)13-34(14-28)26(35)38-27(3,4)5/h7-12,16,25,36H,13-14H2,1-6H3,(H,32,33)
• InChIKey: BRKQZIVSDCLJML-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate (CID 175516921) is tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate is COc1cc2nc(C)cc(NC(C)c3cccc(C(F)F)c3F)c2cc1C1(O)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

The InChIKey is BRKQZIVSDCLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-15-10-21(33-16(2)17-8-7-9-18(24(17)29)25(30)31)19-11-20(23(37-6)12-22(19)32-15)28(36)13-34(14-28)26(35)38-27(3,4)5/h7-12,16,25,36H,13-14H2,1-6H3,(H,32,33).

What are the key properties of tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate?

tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-7-methoxy-2-methylquinolin-6-yl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 175516921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).