N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

C26H28F3N5O2S — CID 164878089

IUPACN-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILES[H]N=S(=O)(c1ccc(-c2ccnc(C3(N)COC3)c2)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H28F3N5O2S/c27-26(28,29)19-3-10-24(33-14-19)34-20-4-8-22(9-5-20)37(31,35)21-6-1-17(2-7-21)18-11-12-32-23(13-18)25(30)15-36-16-25/h1-3,6-7,10-14,20,22,31H,4-5,8-9,15-16,30H2,(H,33,34)
InChIKeyLNPDJYZXYQOEPY-UHFFFAOYSA-N
MW531.60 g/mol
LogP5.18
Rot. Bonds6

About N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878089) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878089
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC NameN-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILES[H]N=S(=O)(c1ccc(-c2ccnc(C3(N)COC3)c2)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C26H28F3N5O2S/c27-26(28,29)19-3-10-24(33-14-19)34-20-4-8-22(9-5-20)37(31,35)21-6-1-17(2-7-21)18-11-12-32-23(13-18)25(30)15-36-16-25/h1-3,6-7,10-14,20,22,31H,4-5,8-9,15-16,30H2,(H,33,34)
InChIKeyLNPDJYZXYQOEPY-UHFFFAOYSA-N
XLogP5.18
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-[2-[3-(methylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878015
N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878165
N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878074
3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 164878231
5-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonimidoyl]phenyl]-1,3-benzoxazol-2-amine
CID 170266821
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
CID 164878031
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid
CID 164877980

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164878089) is N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is [H]N=S(=O)(c1ccc(-c2ccnc(C3(N)COC3)c2)cc1)C1CCC(Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LNPDJYZXYQOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c27-26(28,29)19-3-10-24(33-14-19)34-20-4-8-22(9-5-20)37(31,35)21-6-1-17(2-7-21)18-11-12-32-23(13-18)25(30)15-36-16-25/h1-3,6-7,10-14,20,22,31H,4-5,8-9,15-16,30H2,(H,33,34).
What are the key properties of N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 531.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).