2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C29H27F3N4O5S — CID 67722704

IUPAC2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCSc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3S.C2HF3O2/c1-17-19(20-8-3-4-9-21(20)25(32)33)10-7-11-23(17)31-24-16-18(12-13-22(24)29-27(31)35-2)28-26(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,28,34)(H,32,33);(H,6,7)
InChIKeyHMXJBBOUSWXGBL-UHFFFAOYSA-N
MW600.62 g/mol
LogP6.68
Rot. Bonds5

About 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67722704) has the molecular formula C29H27F3N4O5S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67722704
Molecular FormulaC29H27F3N4O5S
Molecular Weight600.62 g/mol
Exact Mass600.17
IUPAC Name2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCSc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26N4O3S.C2HF3O2/c1-17-19(20-8-3-4-9-21(20)25(32)33)10-7-11-23(17)31-24-16-18(12-13-22(24)29-27(31)35-2)28-26(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,28,34)(H,32,33);(H,6,7)
InChIKeyHMXJBBOUSWXGBL-UHFFFAOYSA-N
XLogP6.68
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;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

Related Compounds

2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67722494
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]-6-phenylbenzoic acid;2,2,2-trifluoroacetic acid
CID 67722484
2-[4-[[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479085
2-methyl-6-phenyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]benzoic acid
CID 67722487
N-[2-(2-fluorophenyl)-1,3-benzothiazol-5-yl]piperidine-1-carboxamide
CID 130247403
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
N-[2-(3-fluorophenyl)-1,3-benzothiazol-5-yl]pyrrolidine-1-carboxamide
CID 130270096
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
N-(2-phenyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 130248858
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 67722704) is 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CSc1nc2ccc(NC(=O)N3CCCC3)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HMXJBBOUSWXGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S.C2HF3O2/c1-17-19(20-8-3-4-9-21(20)25(32)33)10-7-11-23(17)31-24-16-18(12-13-22(24)29-27(31)35-2)28-26(34)30-14-5-6-15-30;3-2(4,5)1(6)7/h3-4,7-13,16H,5-6,14-15H2,1-2H3,(H,28,34)(H,32,33);(H,6,7).
What are the key properties of 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.62 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[2-methylsulfanyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67722704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).