2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

C26H21F3N4O2 — CID 130423415

IUPAC2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(C)(O)C#Cc1cc2cc(-c3ccc(CC(=O)Nc4cncc(C(F)(F)F)c4)cc3)cnc2[nH]1
InChIInChI=1S/C26H21F3N4O2/c1-25(2,35)8-7-21-11-18-10-19(13-31-24(18)33-21)17-5-3-16(4-6-17)9-23(34)32-22-12-20(14-30-15-22)26(27,28)29/h3-6,10-15,35H,9H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyORDWPJKJFRRYCH-UHFFFAOYSA-N
MW478.47 g/mol
LogP4.95
Rot. Bonds4

About 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 130423415) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID130423415
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCC(C)(O)C#Cc1cc2cc(-c3ccc(CC(=O)Nc4cncc(C(F)(F)F)c4)cc3)cnc2[nH]1
InChIInChI=1S/C26H21F3N4O2/c1-25(2,35)8-7-21-11-18-10-19(13-31-24(18)33-21)17-5-3-16(4-6-17)9-23(34)32-22-12-20(14-30-15-22)26(27,28)29/h3-6,10-15,35H,9H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyORDWPJKJFRRYCH-UHFFFAOYSA-N
XLogP4.95
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3,3-dimethylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423410
2-[4-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423336
2-[2-methyl-4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 130423676
N-[3-(2,6-dimethyl-4-pyridinyl)-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 178014246
2-[4-[5-amino-4-[amino(hydroxy)methyl]-1-propan-2-ylpyrazol-3-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 167058887
N-[5-(1,1-difluoroethyl)-3-pyridinyl]-2-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]acetamide
CID 149072934
2-[3-fluoro-4-[2-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423504
2-methyl-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanamide
CID 170943037
4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174184894
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196
2-[2-fluoro-4-[2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166877167
2-[4-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide
CID 130423445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 130423415) is 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is CC(C)(O)C#Cc1cc2cc(-c3ccc(CC(=O)Nc4cncc(C(F)(F)F)c4)cc3)cnc2[nH]1.
What is the InChIKey of 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is ORDWPJKJFRRYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-25(2,35)8-7-21-11-18-10-19(13-31-24(18)33-21)17-5-3-16(4-6-17)9-23(34)32-22-12-20(14-30-15-22)26(27,28)29/h3-6,10-15,35H,9H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 478.47 g/mol, XLogP of 4.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 130423415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).