methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C26H22F3N3O3S — CID 118558243

IUPACmethyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CCc3cccc(NC(=O)C(S)c4cccc(C(F)(F)F)c4)c3)cnc2[nH]1
InChIInChI=1S/C26H22F3N3O3S/c1-35-25(34)21-13-18-10-16(14-30-23(18)32-21)9-8-15-4-2-7-20(11-15)31-24(33)22(36)17-5-3-6-19(12-17)26(27,28)29/h2-7,10-14,22,36H,8-9H2,1H3,(H,30,32)(H,31,33)
InChIKeyQRKIRLBIUKWLPF-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.76
Rot. Bonds7

About methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 118558243) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID118558243
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Namemethyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(CCc3cccc(NC(=O)C(S)c4cccc(C(F)(F)F)c4)c3)cnc2[nH]1
InChIInChI=1S/C26H22F3N3O3S/c1-35-25(34)21-13-18-10-16(14-30-23(18)32-21)9-8-15-4-2-7-20(11-15)31-24(33)22(36)17-5-3-6-19(12-17)26(27,28)29/h2-7,10-14,22,36H,8-9H2,1H3,(H,30,32)(H,31,33)
InChIKeyQRKIRLBIUKWLPF-UHFFFAOYSA-N
XLogP5.76
TPSA84.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[3-[[2-[3-(trifluoromethyl)phenyl]ethanethioyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558242
methyl 5-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 5-[2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 158964145
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[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-2-carboxylate
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methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 118558243) is methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(CCc3cccc(NC(=O)C(S)c4cccc(C(F)(F)F)c4)c3)cnc2[nH]1.
What is the InChIKey of methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QRKIRLBIUKWLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-35-25(34)21-13-18-10-16(14-30-23(18)32-21)9-8-15-4-2-7-20(11-15)31-24(33)22(36)17-5-3-6-19(12-17)26(27,28)29/h2-7,10-14,22,36H,8-9H2,1H3,(H,30,32)(H,31,33).
What are the key properties of methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 513.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3-[[2-sulfanyl-2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 118558243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).