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

C39H34ClF2N5O5S2 — CID 66905569

IUPAC[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid
SMILESCC(C)(C)c1sc(S(=O)(=O)c2cc(Cl)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)nc1NC(=O)O
InChIInChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)35-36(44-37(48)49)45-38(53-35)54(50,51)33-19-28(40)32(20-29(33)42)52-31-15-14-25(41)18-27(31)30-16-17-43-47(30)26-21-46(22-26)34(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,26,34,44H,21-22H2,1-3H3,(H,48,49)
InChIKeyDLZOFYUZKQVMFL-UHFFFAOYSA-N
MW790.31 g/mol
LogP9.60
Rot. Bonds10

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

[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid (PubChem CID 66905569) has the molecular formula C39H34ClF2N5O5S2 and a molecular weight of 790.31 g/mol. Its IUPAC name is [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid
PubChem CID66905569
Molecular FormulaC39H34ClF2N5O5S2
Molecular Weight790.31 g/mol
Exact Mass789.17
IUPAC Name[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid
SMILESCC(C)(C)c1sc(S(=O)(=O)c2cc(Cl)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)nc1NC(=O)O
InChIInChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)35-36(44-37(48)49)45-38(53-35)54(50,51)33-19-28(40)32(20-29(33)42)52-31-15-14-25(41)18-27(31)30-16-17-43-47(30)26-21-46(22-26)34(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,26,34,44H,21-22H2,1-3H3,(H,48,49)
InChIKeyDLZOFYUZKQVMFL-UHFFFAOYSA-N
XLogP9.60
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.31
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid?
The IUPAC name of [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid (CID 66905569) is [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid.
What is the SMILES notation for [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid?
The canonical SMILES for [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid is CC(C)(C)c1sc(S(=O)(=O)c2cc(Cl)c(Oc3ccc(F)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)nc1NC(=O)O.
What is the InChIKey of [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid?
The InChIKey is DLZOFYUZKQVMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)35-36(44-37(48)49)45-38(53-35)54(50,51)33-19-28(40)32(20-29(33)42)52-31-15-14-25(41)18-27(31)30-16-17-43-47(30)26-21-46(22-26)34(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-20,26,34,44H,21-22H2,1-3H3,(H,48,49).
What are the key properties of [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid?
[2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid has a molecular weight of 790.31 g/mol, XLogP of 9.60, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-5-tert-butyl-1,3-thiazol-4-yl]carbamic acid is sourced from PubChem (CID 66905569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).