3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile

C26H32F3N7O2 — CID 123339380

IUPAC3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile
SMILESCNc1cc(-c2cnc(OCCC3CCN(CC(=O)N4CCCC4)CC3)c(C(F)(F)F)c2)nc(C#N)c1N
InChIInChI=1S/C26H32F3N7O2/c1-32-21-13-20(34-22(14-30)24(21)31)18-12-19(26(27,28)29)25(33-15-18)38-11-6-17-4-9-35(10-5-17)16-23(37)36-7-2-3-8-36/h12-13,15,17H,2-11,16,31H2,1H3,(H,32,34)
InChIKeyJWXMYSMLQGYHOW-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.76
Rot. Bonds8

About 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile

3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile (PubChem CID 123339380) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile
PubChem CID123339380
Molecular FormulaC26H32F3N7O2
Molecular Weight531.58 g/mol
Exact Mass531.26
IUPAC Name3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile
SMILESCNc1cc(-c2cnc(OCCC3CCN(CC(=O)N4CCCC4)CC3)c(C(F)(F)F)c2)nc(C#N)c1N
InChIInChI=1S/C26H32F3N7O2/c1-32-21-13-20(34-22(14-30)24(21)31)18-12-19(26(27,28)29)25(33-15-18)38-11-6-17-4-9-35(10-5-17)16-23(37)36-7-2-3-8-36/h12-13,15,17H,2-11,16,31H2,1H3,(H,32,34)
InChIKeyJWXMYSMLQGYHOW-UHFFFAOYSA-N
XLogP3.76
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile (CID 123339380) is 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile is CNc1cc(-c2cnc(OCCC3CCN(CC(=O)N4CCCC4)CC3)c(C(F)(F)F)c2)nc(C#N)c1N.
What is the InChIKey of 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is JWXMYSMLQGYHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-32-21-13-20(34-22(14-30)24(21)31)18-12-19(26(27,28)29)25(33-15-18)38-11-6-17-4-9-35(10-5-17)16-23(37)36-7-2-3-8-36/h12-13,15,17H,2-11,16,31H2,1H3,(H,32,34).
What are the key properties of 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile?
3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 531.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)-6-[6-[2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]ethoxy]-5-(trifluoromethyl)-3-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 123339380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).