N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide

C28H27F2N5O4S — CID 19041448

IUPACN-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H27F2N5O4S/c1-17(36)32-15-19-3-7-21(8-4-19)25-26(28(29)30)34-35(23-11-5-20(6-12-23)16-33-18(2)37)27(25)22-9-13-24(14-10-22)40(31,38)39/h3-14,28H,15-16H2,1-2H3,(H,32,36)(H,33,37)(H2,31,38,39)
InChIKeyJQHZUUGTUXLZRZ-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.06
Rot. Bonds9

About N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide

N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide (PubChem CID 19041448) has the molecular formula C28H27F2N5O4S and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide
PubChem CID19041448
Molecular FormulaC28H27F2N5O4S
Molecular Weight567.62 g/mol
Exact Mass567.18
IUPAC NameN-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C28H27F2N5O4S/c1-17(36)32-15-19-3-7-21(8-4-19)25-26(28(29)30)34-35(23-11-5-20(6-12-23)16-33-18(2)37)27(25)22-9-13-24(14-10-22)40(31,38)39/h3-14,28H,15-16H2,1-2H3,(H,32,36)(H,33,37)(H2,31,38,39)
InChIKeyJQHZUUGTUXLZRZ-UHFFFAOYSA-N
XLogP4.06
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide (CID 19041448) is N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2c(C(F)F)nn(-c3ccc(CNC(C)=O)cc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is JQHZUUGTUXLZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O4S/c1-17(36)32-15-19-3-7-21(8-4-19)25-26(28(29)30)34-35(23-11-5-20(6-12-23)16-33-18(2)37)27(25)22-9-13-24(14-10-22)40(31,38)39/h3-14,28H,15-16H2,1-2H3,(H,32,36)(H,33,37)(H2,31,38,39).
What are the key properties of N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 567.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-[4-(acetamidomethyl)phenyl]-3-(difluoromethyl)-5-(4-sulfamoylphenyl)pyrazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 19041448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).