2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C24H24F3N5O5S — CID 117077208

IUPAC2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@H]2CN(S(C)(=O)=O)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O3S.C2HF3O2/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16-10-23-24-11-16;3-2(4,5)1(6)7/h3-11,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26);(H,6,7)/t18-,19+;/m0./s1
InChIKeyKKSUUHHXOMUGQX-GRTNUQQKSA-N
MW551.55 g/mol
LogP3.74
Rot. Bonds5

About 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 117077208) has the molecular formula C24H24F3N5O5S and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID117077208
Molecular FormulaC24H24F3N5O5S
Molecular Weight551.55 g/mol
Exact Mass551.15
IUPAC Name2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@H]2CN(S(C)(=O)=O)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N5O3S.C2HF3O2/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16-10-23-24-11-16;3-2(4,5)1(6)7/h3-11,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26);(H,6,7)/t18-,19+;/m0./s1
InChIKeyKKSUUHHXOMUGQX-GRTNUQQKSA-N
XLogP3.74
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 117077208) is 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is COc1ccc([C@@H]2CN(S(C)(=O)=O)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is KKSUUHHXOMUGQX-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H23N5O3S.C2HF3O2/c1-30-17-6-3-14(4-7-17)18-12-27(31(2,28)29)13-19(18)22-25-20-8-5-15(9-21(20)26-22)16-10-23-24-11-16;3-2(4,5)1(6)7/h3-11,18-19H,12-13H2,1-2H3,(H,23,24)(H,25,26);(H,6,7)/t18-,19+;/m0./s1.
What are the key properties of 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 551.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(4-methoxyphenyl)-1-methylsulfonylpyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).