4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide

C26H30FN7O3S — CID 177252687

IUPAC4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-n1ncn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN[C@H]3C)c1=O
InChIInChI=1S/C26H30FN7O3S/c1-15-13-20(38(36,37)31(5)6)7-8-22(15)34-26(35)32(14-29-34)25-23-18(4)28-10-9-21(23)30-33(25)19-11-16(2)24(27)17(3)12-19/h7-8,11-14,18,28H,9-10H2,1-6H3/t18-/m0/s1
InChIKeyNTWKUTVOVZEABW-SFHVURJKSA-N
MW539.64 g/mol
LogP2.73
Rot. Bonds5

About 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide

4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide (PubChem CID 177252687) has the molecular formula C26H30FN7O3S and a molecular weight of 539.64 g/mol. Its IUPAC name is 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide
PubChem CID177252687
Molecular FormulaC26H30FN7O3S
Molecular Weight539.64 g/mol
Exact Mass539.21
IUPAC Name4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)C)ccc1-n1ncn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN[C@H]3C)c1=O
InChIInChI=1S/C26H30FN7O3S/c1-15-13-20(38(36,37)31(5)6)7-8-22(15)34-26(35)32(14-29-34)25-23-18(4)28-10-9-21(23)30-33(25)19-11-16(2)24(27)17(3)12-19/h7-8,11-14,18,28H,9-10H2,1-6H3/t18-/m0/s1
InChIKeyNTWKUTVOVZEABW-SFHVURJKSA-N
XLogP2.73
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide (CID 177252687) is 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)C)ccc1-n1ncn(-c2c3c(nn2-c2cc(C)c(F)c(C)c2)CCN[C@H]3C)c1=O.
What is the InChIKey of 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide?
The InChIKey is NTWKUTVOVZEABW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H30FN7O3S/c1-15-13-20(38(36,37)31(5)6)7-8-22(15)34-26(35)32(14-29-34)25-23-18(4)28-10-9-21(23)30-33(25)19-11-16(2)24(27)17(3)12-19/h7-8,11-14,18,28H,9-10H2,1-6H3/t18-/m0/s1.
What are the key properties of 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide?
4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide has a molecular weight of 539.64 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-5-oxo-1,2,4-triazol-1-yl]-N,N,3-trimethylbenzenesulfonamide is sourced from PubChem (CID 177252687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).