[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid

C39H34ClF2N5O5S2 — CID 66905570

About [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid

[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid (PubChem CID 66905570) has the molecular formula C39H34ClF2N5O5S2 and a molecular weight of 790.31 g/mol. Its IUPAC name is [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid
• PubChem CID: 66905570
• Molecular Formula: C39H34ClF2N5O5S2
• Molecular Weight: 790.31 g/mol
• Exact Mass: 789.17
• IUPAC Name: [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid
• SMILES: CC(C)(C)c1nc(N(C(=O)O)S(=O)(=O)c2cc(Cl)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)cs1
• InChI: InChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)37-44-35(23-53-37)47(38(48)49)54(50,51)34-19-29(40)33(20-30(34)42)52-32-15-14-26(41)18-28(32)31-16-17-43-46(31)27-21-45(22-27)36(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-20,23,27,36H,21-22H2,1-3H3,(H,48,49)
• InChIKey: UOGMMMBSUFHNFQ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 117.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.31
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid?

The IUPAC name of [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid (CID 66905570) is [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid.

What is the SMILES notation for [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid?

The canonical SMILES for [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid is CC(C)(C)c1nc(N(C(=O)O)S(=O)(=O)c2cc(Cl)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)cs1.

What is the InChIKey of [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid?

The InChIKey is UOGMMMBSUFHNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)37-44-35(23-53-37)47(38(48)49)54(50,51)34-19-29(40)33(20-30(34)42)52-32-15-14-26(41)18-28(32)31-16-17-43-46(31)27-21-45(22-27)36(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-20,23,27,36H,21-22H2,1-3H3,(H,48,49).

What are the key properties of [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid?

[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid has a molecular weight of 790.31 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-(2-tert-butyl-1,3-thiazol-4-yl)carbamic acid is sourced from PubChem (CID 66905570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).