2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile

C25H24F3N3O — CID 118685579

IUPAC2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)C=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2
InChIInChI=1S/C25H24F3N3O/c1-12-13(2)22(18-7-8-31(6)23(18)14(12)3)24(32,25(26,27)28)17-9-19-15(4)20(11-29)16(5)30-21(19)10-17/h7-9,32H,10H2,1-6H3
InChIKeyNQHGARWNDCZIGX-UHFFFAOYSA-N
MW439.48 g/mol
LogP5.38
Rot. Bonds2

About 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile

2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 118685579) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID118685579
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1nc2c(c(C)c1C#N)C=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2
InChIInChI=1S/C25H24F3N3O/c1-12-13(2)22(18-7-8-31(6)23(18)14(12)3)24(32,25(26,27)28)17-9-19-15(4)20(11-29)16(5)30-21(19)10-17/h7-9,32H,10H2,1-6H3
InChIKeyNQHGARWNDCZIGX-UHFFFAOYSA-N
XLogP5.38
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile (CID 118685579) is 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile is Cc1nc2c(c(C)c1C#N)C=C(C(O)(c1c(C)c(C)c(C)c3c1ccn3C)C(F)(F)F)C2.
What is the InChIKey of 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is NQHGARWNDCZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-12-13(2)22(18-7-8-31(6)23(18)14(12)3)24(32,25(26,27)28)17-9-19-15(4)20(11-29)16(5)30-21(19)10-17/h7-9,32H,10H2,1-6H3.
What are the key properties of 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile?
2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[2,2,2-trifluoro-1-hydroxy-1-(1,5,6,7-tetramethylindol-4-yl)ethyl]-7H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 118685579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).