3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide

C24H23F3N6O5S — CID 166905189

IUPAC3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide
SMILESCc1cc(Nc2c(C(N)=O)c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn2C)no1
InChIInChI=1S/C24H23F3N6O5S/c1-12-10-19(31-38-12)29-23-20(22(28)34)21(30-33(23)3)15-6-9-17(32-39(35,36)24(26)27)18(11-15)37-13(2)14-4-7-16(25)8-5-14/h4-11,13,24,32H,1-3H3,(H2,28,34)(H,29,31)/t13-/m0/s1
InChIKeyQNGLSZGCYYGBTD-ZDUSSCGKSA-N
MW564.55 g/mol
LogP4.47
Rot. Bonds10

About 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide

3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide (PubChem CID 166905189) has the molecular formula C24H23F3N6O5S and a molecular weight of 564.55 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide
PubChem CID166905189
Molecular FormulaC24H23F3N6O5S
Molecular Weight564.55 g/mol
Exact Mass564.14
IUPAC Name3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide
SMILESCc1cc(Nc2c(C(N)=O)c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn2C)no1
InChIInChI=1S/C24H23F3N6O5S/c1-12-10-19(31-38-12)29-23-20(22(28)34)21(30-33(23)3)15-6-9-17(32-39(35,36)24(26)27)18(11-15)37-13(2)14-4-7-16(25)8-5-14/h4-11,13,24,32H,1-3H3,(H2,28,34)(H,29,31)/t13-/m0/s1
InChIKeyQNGLSZGCYYGBTD-ZDUSSCGKSA-N
XLogP4.47
TPSA154.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide (CID 166905189) is 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide is Cc1cc(Nc2c(C(N)=O)c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn2C)no1.
What is the InChIKey of 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide?
The InChIKey is QNGLSZGCYYGBTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23F3N6O5S/c1-12-10-19(31-38-12)29-23-20(22(28)34)21(30-33(23)3)15-6-9-17(32-39(35,36)24(26)27)18(11-15)37-13(2)14-4-7-16(25)8-5-14/h4-11,13,24,32H,1-3H3,(H2,28,34)(H,29,31)/t13-/m0/s1.
What are the key properties of 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide?
3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide has a molecular weight of 564.55 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 166905189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).