N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C28H25F2N5O4S — CID 23017021

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCn1ncc2ccccc21)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C28H25F2N5O4S/c29-24-10-9-23(17-25(24)30)40(37,38)33-28(36)11-8-21-7-6-20(19-34-13-3-12-31-34)16-27(21)39-15-14-35-26-5-2-1-4-22(26)18-32-35/h1-7,9-10,12-13,16-18H,8,11,14-15,19H2,(H,33,36)
InChIKeyWJGUIBZLIYTUOU-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.08
Rot. Bonds11

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017021) has the molecular formula C28H25F2N5O4S and a molecular weight of 565.60 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017021
Molecular FormulaC28H25F2N5O4S
Molecular Weight565.60 g/mol
Exact Mass565.16
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCn1ncc2ccccc21)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C28H25F2N5O4S/c29-24-10-9-23(17-25(24)30)40(37,38)33-28(36)11-8-21-7-6-20(19-34-13-3-12-31-34)16-27(21)39-15-14-35-26-5-2-1-4-22(26)18-32-35/h1-7,9-10,12-13,16-18H,8,11,14-15,19H2,(H,33,36)
InChIKeyWJGUIBZLIYTUOU-UHFFFAOYSA-N
XLogP4.08
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017021) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCn1ncc2ccccc21)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is WJGUIBZLIYTUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O4S/c29-24-10-9-23(17-25(24)30)40(37,38)33-28(36)11-8-21-7-6-20(19-34-13-3-12-31-34)16-27(21)39-15-14-35-26-5-2-1-4-22(26)18-32-35/h1-7,9-10,12-13,16-18H,8,11,14-15,19H2,(H,33,36).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 565.60 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-indazol-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).