3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile

C12H14F3N5 — CID 80515386

IUPAC3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-20-4-2-9(7-20)6-17-11-10(5-16)1-3-18-19-11/h1,3,9H,2,4,6-8H2,(H,17,19)
InChIKeyZPDYYWZNCJCMNE-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.64
Rot. Bonds4

About 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile

3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile (PubChem CID 80515386) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
PubChem CID80515386
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC Name3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H14F3N5/c13-12(14,15)8-20-4-2-9(7-20)6-17-11-10(5-16)1-3-18-19-11/h1,3,9H,2,4,6-8H2,(H,17,19)
InChIKeyZPDYYWZNCJCMNE-UHFFFAOYSA-N
XLogP1.64
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile (CID 80515386) is 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is ZPDYYWZNCJCMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c13-12(14,15)8-20-4-2-9(7-20)6-17-11-10(5-16)1-3-18-19-11/h1,3,9H,2,4,6-8H2,(H,17,19).
What are the key properties of 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile?
3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80515386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).