3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C28H22F3N5O — CID 59534702

IUPAC3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)26-5-4-21(16-34-26)27(37)36-10-7-23(8-11-36)35-25-14-22(13-20-6-9-33-17-24(20)25)19-3-1-2-18(12-19)15-32/h1-6,9,12-14,16-17,23,35H,7-8,10-11H2
InChIKeySKBKTEAMGDFVGV-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.90
Rot. Bonds4

About 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534702) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534702
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC Name3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C28H22F3N5O/c29-28(30,31)26-5-4-21(16-34-26)27(37)36-10-7-23(8-11-36)35-25-14-22(13-20-6-9-33-17-24(20)25)19-3-1-2-18(12-19)15-32/h1-6,9,12-14,16-17,23,35H,7-8,10-11H2
InChIKeySKBKTEAMGDFVGV-UHFFFAOYSA-N
XLogP5.90
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 59534702) is 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C(F)(F)F)nc4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is SKBKTEAMGDFVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c29-28(30,31)26-5-4-21(16-34-26)27(37)36-10-7-23(8-11-36)35-25-14-22(13-20-6-9-33-17-24(20)25)19-3-1-2-18(12-19)15-32/h1-6,9,12-14,16-17,23,35H,7-8,10-11H2.
What are the key properties of 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 501.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).