N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide

C22H20F3N5O3S — CID 134512567

IUPACN-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3cn(C)nc23)c1
InChIInChI=1S/C22H20F3N5O3S/c1-4-34(32,33)28-13-5-6-19(26-21-17(24)7-12(23)8-18(21)25)14(9-13)15-10-29(2)22(31)16-11-30(3)27-20(15)16/h5-11,26,28H,4H2,1-3H3
InChIKeyQMOPLFJVXNMDIH-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.86
Rot. Bonds6

About N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide

N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide (PubChem CID 134512567) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide
PubChem CID134512567
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC NameN-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Nc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3cn(C)nc23)c1
InChIInChI=1S/C22H20F3N5O3S/c1-4-34(32,33)28-13-5-6-19(26-21-17(24)7-12(23)8-18(21)25)14(9-13)15-10-29(2)22(31)16-11-30(3)27-20(15)16/h5-11,26,28H,4H2,1-3H3
InChIKeyQMOPLFJVXNMDIH-UHFFFAOYSA-N
XLogP3.86
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide (CID 134512567) is N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Nc2c(F)cc(F)cc2F)c(-c2cn(C)c(=O)c3cn(C)nc23)c1.
What is the InChIKey of N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide?
The InChIKey is QMOPLFJVXNMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-4-34(32,33)28-13-5-6-19(26-21-17(24)7-12(23)8-18(21)25)14(9-13)15-10-29(2)22(31)16-11-30(3)27-20(15)16/h5-11,26,28H,4H2,1-3H3.
What are the key properties of N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide?
N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide has a molecular weight of 491.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide is sourced from PubChem (CID 134512567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).