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

C39H34ClF2N5O5S2 — CID 59436519

IUPACtert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)52-38(48)47(36-23-53-24-43-36)54(49,50)35-19-30(40)34(20-31(35)42)51-33-15-14-27(41)18-29(33)32-16-17-44-46(32)28-21-45(22-28)37(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20,23-24,28,37H,21-22H2,1-3H3
InChIKeyDXAULZCZAQLNDG-UHFFFAOYSA-N
MW790.31 g/mol
LogP9.51
Rot. Bonds10

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

tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 59436519) has the molecular formula C39H34ClF2N5O5S2 and a molecular weight of 790.31 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID59436519
Molecular FormulaC39H34ClF2N5O5S2
Molecular Weight790.31 g/mol
Exact Mass789.17
IUPAC Nametert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)52-38(48)47(36-23-53-24-43-36)54(49,50)35-19-30(40)34(20-31(35)42)51-33-15-14-27(41)18-29(33)32-16-17-44-46(32)28-21-45(22-28)37(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20,23-24,28,37H,21-22H2,1-3H3
InChIKeyDXAULZCZAQLNDG-UHFFFAOYSA-N
XLogP9.51
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.31
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 59436519) is tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2C2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is DXAULZCZAQLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClF2N5O5S2/c1-39(2,3)52-38(48)47(36-23-53-24-43-36)54(49,50)35-19-30(40)34(20-31(35)42)51-33-15-14-27(41)18-29(33)32-16-17-44-46(32)28-21-45(22-28)37(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20,23-24,28,37H,21-22H2,1-3H3.
What are the key properties of tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 790.31 g/mol, XLogP of 9.51, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 59436519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).