3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

C15H14ClF3N6 — CID 34006271

IUPAC3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(C#N)c1C
InChIInChI=1S/C15H14ClF3N6/c1-8-9(2)24-25-13(11(8)6-20)21-3-4-22-14-12(16)5-10(7-23-14)15(17,18)19/h5,7H,3-4H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyOTUKDAIOHNUWTN-UHFFFAOYSA-N
MW370.77 g/mol
LogP3.56
Rot. Bonds5

About 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 34006271) has the molecular formula C15H14ClF3N6 and a molecular weight of 370.77 g/mol. Its IUPAC name is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID34006271
Molecular FormulaC15H14ClF3N6
Molecular Weight370.77 g/mol
Exact Mass370.09
IUPAC Name3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(C#N)c1C
InChIInChI=1S/C15H14ClF3N6/c1-8-9(2)24-25-13(11(8)6-20)21-3-4-22-14-12(16)5-10(7-23-14)15(17,18)19/h5,7H,3-4H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyOTUKDAIOHNUWTN-UHFFFAOYSA-N
XLogP3.56
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.77
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 34006271) is 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCCNc2ncc(C(F)(F)F)cc2Cl)c(C#N)c1C.
What is the InChIKey of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is OTUKDAIOHNUWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6/c1-8-9(2)24-25-13(11(8)6-20)21-3-4-22-14-12(16)5-10(7-23-14)15(17,18)19/h5,7H,3-4H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 370.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 34006271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).