4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

C50H42Cl2F4N6O8 — CID 161144812

About 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid

4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (PubChem CID 161144812) has the molecular formula C50H42Cl2F4N6O8 and a molecular weight of 1001.82 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
• PubChem CID: 161144812
• Molecular Formula: C50H42Cl2F4N6O8
• Molecular Weight: 1001.82 g/mol
• Exact Mass: 1000.24
• IUPAC Name: 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(Cl)cnc1N1CC(Oc2cccc(F)c2)C1)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4ccc(C(F)(F)F)cc4)C3)CC2)cc1
• InChI: InChI=1S/C26H21ClF3N3O4.C24H21ClFN3O4/c27-18-11-21(23(34)32-25(9-10-25)16-3-1-15(2-4-16)24(35)36)22(31-12-18)33-13-20(14-33)37-19-7-5-17(6-8-19)26(28,29)30;1-14(15-5-7-16(8-6-15)24(31)32)28-23(30)21-9-17(25)11-27-22(21)29-12-20(13-29)33-19-4-2-3-18(26)10-19/h1-8,11-12,20H,9-10,13-14H2,(H,32,34)(H,35,36);2-11,14,20H,12-13H2,1H3,(H,28,30)(H,31,32)/t;14-/m.0/s1
• InChIKey: UNXGVHSOAZQVIV-SYHXRIJYSA-N
• XLogP: 9.47
• TPSA: 183.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.82
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid (CID 161144812) is 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is C[C@H](NC(=O)c1cc(Cl)cnc1N1CC(Oc2cccc(F)c2)C1)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cnc3N3CC(Oc4ccc(C(F)(F)F)cc4)C3)CC2)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?

The InChIKey is UNXGVHSOAZQVIV-SYHXRIJYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O4.C24H21ClFN3O4/c27-18-11-21(23(34)32-25(9-10-25)16-3-1-15(2-4-16)24(35)36)22(31-12-18)33-13-20(14-33)37-19-7-5-17(6-8-19)26(28,29)30;1-14(15-5-7-16(8-6-15)24(31)32)28-23(30)21-9-17(25)11-27-22(21)29-12-20(13-29)33-19-4-2-3-18(26)10-19/h1-8,11-12,20H,9-10,13-14H2,(H,32,34)(H,35,36);2-11,14,20H,12-13H2,1H3,(H,28,30)(H,31,32)/t;14-/m.0/s1.

What are the key properties of 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid?

4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid has a molecular weight of 1001.82 g/mol, XLogP of 9.47, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid is sourced from PubChem (CID 161144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).