1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile

C26H19F4N3O — CID 68709572

IUPAC1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CC=Cc3cccnc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H19F4N3O/c27-21-7-1-4-20(12-21)16-33-17-23(22-9-8-19(14-31)13-24(22)33)25(34,26(28,29)30)10-2-5-18-6-3-11-32-15-18/h1-9,11-13,15,17,34H,10,16H2
InChIKeyKBXBXKQNVWVZBK-UHFFFAOYSA-N
MW465.45 g/mol
LogP5.95
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile

1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile (PubChem CID 68709572) has the molecular formula C26H19F4N3O and a molecular weight of 465.45 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile
PubChem CID68709572
Molecular FormulaC26H19F4N3O
Molecular Weight465.45 g/mol
Exact Mass465.15
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile
SMILESN#Cc1ccc2c(C(O)(CC=Cc3cccnc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1
InChIInChI=1S/C26H19F4N3O/c27-21-7-1-4-20(12-21)16-33-17-23(22-9-8-19(14-31)13-24(22)33)25(34,26(28,29)30)10-2-5-18-6-3-11-32-15-18/h1-9,11-13,15,17,34H,10,16H2
InChIKeyKBXBXKQNVWVZBK-UHFFFAOYSA-N
XLogP5.95
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile (CID 68709572) is 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile is N#Cc1ccc2c(C(O)(CC=Cc3cccnc3)C(F)(F)F)cn(Cc3cccc(F)c3)c2c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile?
The InChIKey is KBXBXKQNVWVZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O/c27-21-7-1-4-20(12-21)16-33-17-23(22-9-8-19(14-31)13-24(22)33)25(34,26(28,29)30)10-2-5-18-6-3-11-32-15-18/h1-9,11-13,15,17,34H,10,16H2.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile?
1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile has a molecular weight of 465.45 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(1,1,1-trifluoro-2-hydroxy-5-pyridin-3-ylpent-4-en-2-yl)indole-6-carbonitrile is sourced from PubChem (CID 68709572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).