1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile

C13H14F3N3S — CID 79650620

IUPAC1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H14F3N3S/c1-18-12(8-17)5-4-10(6-12)20-11-3-2-9(7-19-11)13(14,15)16/h2-3,7,10,18H,4-6H2,1H3
InChIKeyQRQZLQWGBXRLIG-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.23
Rot. Bonds3

About 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile

1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 79650620) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile
PubChem CID79650620
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C13H14F3N3S/c1-18-12(8-17)5-4-10(6-12)20-11-3-2-9(7-19-11)13(14,15)16/h2-3,7,10,18H,4-6H2,1H3
InChIKeyQRQZLQWGBXRLIG-UHFFFAOYSA-N
XLogP3.23
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile (CID 79650620) is 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Sc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is QRQZLQWGBXRLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c1-18-12(8-17)5-4-10(6-12)20-11-3-2-9(7-19-11)13(14,15)16/h2-3,7,10,18H,4-6H2,1H3.
What are the key properties of 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile?
1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 301.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).