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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Related Compounds

3-chloro-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 28522071
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-6-methyl-4-oxopyrimidine-5-carbonitrile
CID 2767243
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]formamide
CID 145422813
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]methanesulfonamide
CID 3847361
N'-tert-butyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propane-1,3-diamine
CID 158421332
3-chloro-N-(5-chloropentyl)-5-(trifluoromethyl)pyridin-2-amine
CID 107320716
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butan-2-ol
CID 53410038
3-[2-(4-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535380
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636
3-chloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 103703845
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495
3-chloro-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78989659

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).