7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

C22H21F4N3O — CID 66688587

IUPAC7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C#N)nc2cc[nH]c12)C(F)(F)F
InChIInChI=1S/C22H21F4N3O/c1-13-4-5-15(23)9-17(13)20(2,3)12-21(30,22(24,25)26)10-14-8-16(11-27)29-18-6-7-28-19(14)18/h4-9,28,30H,10,12H2,1-3H3
InChIKeyQUTNTXFTFSIRPC-UHFFFAOYSA-N
MW419.42 g/mol
LogP5.09
Rot. Bonds5

About 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (PubChem CID 66688587) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
PubChem CID66688587
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C#N)nc2cc[nH]c12)C(F)(F)F
InChIInChI=1S/C22H21F4N3O/c1-13-4-5-15(23)9-17(13)20(2,3)12-21(30,22(24,25)26)10-14-8-16(11-27)29-18-6-7-28-19(14)18/h4-9,28,30H,10,12H2,1-3H3
InChIKeyQUTNTXFTFSIRPC-UHFFFAOYSA-N
XLogP5.09
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The IUPAC name of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile (CID 66688587) is 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile.
What is the SMILES notation for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The canonical SMILES for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc(C#N)nc2cc[nH]c12)C(F)(F)F.
What is the InChIKey of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
The InChIKey is QUTNTXFTFSIRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-13-4-5-15(23)9-17(13)20(2,3)12-21(30,22(24,25)26)10-14-8-16(11-27)29-18-6-7-28-19(14)18/h4-9,28,30H,10,12H2,1-3H3.
What are the key properties of 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile?
7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile has a molecular weight of 419.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile is sourced from PubChem (CID 66688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).