5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride

C15H20Cl2F3N3O — CID 170163720

IUPAC5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H18F3N3O.2ClH/c1-13(2)11(20)14(3,4)12(13)22-8-5-9(15(16,17)18)10(6-19)21-7-8;;/h5,7,11-12H,20H2,1-4H3;2*1H
InChIKeyCMXSTQSDNRPGEL-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.96
Rot. Bonds2

About 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride

5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride (PubChem CID 170163720) has the molecular formula C15H20Cl2F3N3O and a molecular weight of 386.25 g/mol. Its IUPAC name is 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
PubChem CID170163720
Molecular FormulaC15H20Cl2F3N3O
Molecular Weight386.25 g/mol
Exact Mass385.09
IUPAC Name5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H18F3N3O.2ClH/c1-13(2)11(20)14(3,4)12(13)22-8-5-9(15(16,17)18)10(6-19)21-7-8;;/h5,7,11-12H,20H2,1-4H3;2*1H
InChIKeyCMXSTQSDNRPGEL-UHFFFAOYSA-N
XLogP3.96
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-cyano-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 75485847
ethane;5-propan-2-yl-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 177335328
3-fluoro-5-(2,2,4,4-tetramethylcyclobutyl)oxypyridine-2-carbonitrile
CID 176983892
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride
CID 162513454
N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]-2-methyltetrazole-5-carboxamide
CID 155218576
5-[(4-methoxyphenyl)methylamino]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 25020034
5-[(4R,5R,6R,7S)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 91151385
N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazine-2-carboxamide
CID 155219534
N-[4-[[6-cyano-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]-1-methyltriazole-4-carboxamide
CID 155218567
[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamic acid
CID 130230186
tert-butyl 2-[3-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenoxy]-2,2,4,4-tetramethylcyclobutyl]acetate
CID 161189150
5-(2,4,5-trichlorophenyl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 134628594

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The IUPAC name of 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride (CID 170163720) is 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The canonical SMILES for 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride is CC1(C)C(N)C(C)(C)C1Oc1cnc(C#N)c(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
The InChIKey is CMXSTQSDNRPGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O.2ClH/c1-13(2)11(20)14(3,4)12(13)22-8-5-9(15(16,17)18)10(6-19)21-7-8;;/h5,7,11-12H,20H2,1-4H3;2*1H.
What are the key properties of 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride?
5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride has a molecular weight of 386.25 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-3-(trifluoromethyl)pyridine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 170163720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).