[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate

C22H14ClF5N6O5S2 — CID 87198686

IUPAC[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ncns1)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F)C(F)(F)F
InChIInChI=1S/C22H14ClF5N6O5S2/c23-11-1-2-17(13(5-11)16-3-4-31-33(16)12-8-29-9-12)38-18-6-15(25)19(7-14(18)24)41(36,37)34(21-30-10-32-40-21)39-20(35)22(26,27)28/h1-7,10,12,29H,8-9H2
InChIKeySMZCOFZCGNBFSY-UHFFFAOYSA-N
MW636.97 g/mol
LogP4.49
Rot. Bonds8

About [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate

[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 87198686) has the molecular formula C22H14ClF5N6O5S2 and a molecular weight of 636.97 g/mol. Its IUPAC name is [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate
PubChem CID87198686
Molecular FormulaC22H14ClF5N6O5S2
Molecular Weight636.97 g/mol
Exact Mass636.01
IUPAC Name[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate
SMILESO=C(ON(c1ncns1)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F)C(F)(F)F
InChIInChI=1S/C22H14ClF5N6O5S2/c23-11-1-2-17(13(5-11)16-3-4-31-33(16)12-8-29-9-12)38-18-6-15(25)19(7-14(18)24)41(36,37)34(21-30-10-32-40-21)39-20(35)22(26,27)28/h1-7,10,12,29H,8-9H2
InChIKeySMZCOFZCGNBFSY-UHFFFAOYSA-N
XLogP4.49
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate (CID 87198686) is [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate is O=C(ON(c1ncns1)S(=O)(=O)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnn2C2CNC2)cc1F)C(F)(F)F.
What is the InChIKey of [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate?
The InChIKey is SMZCOFZCGNBFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N6O5S2/c23-11-1-2-17(13(5-11)16-3-4-31-33(16)12-8-29-9-12)38-18-6-15(25)19(7-14(18)24)41(36,37)34(21-30-10-32-40-21)39-20(35)22(26,27)28/h1-7,10,12,29H,8-9H2.
What are the key properties of [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate?
[[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 636.97 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-2,5-difluorophenyl]sulfonyl-(1,2,4-thiadiazol-5-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87198686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).