N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

C26H27F5N4O2S — CID 164878074

IUPACN-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCC(F)(F)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIInChI=1S/C26H27F5N4O2S/c1-32-16-25(27,28)23-14-18(12-13-33-23)17-2-7-21(8-3-17)38(36,37)22-9-5-20(6-10-22)35-24-11-4-19(15-34-24)26(29,30)31/h2-4,7-8,11-15,20,22,32H,5-6,9-10,16H2,1H3,(H,34,35)
InChIKeyBEGTTZMISJMNRM-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.67
Rot. Bonds8

About N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine

N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878074) has the molecular formula C26H27F5N4O2S and a molecular weight of 554.59 g/mol. Its IUPAC name is N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878074
Molecular FormulaC26H27F5N4O2S
Molecular Weight554.59 g/mol
Exact Mass554.18
IUPAC NameN-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESCNCC(F)(F)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIInChI=1S/C26H27F5N4O2S/c1-32-16-25(27,28)23-14-18(12-13-33-23)17-2-7-21(8-3-17)38(36,37)22-9-5-20(6-10-22)35-24-11-4-19(15-34-24)26(29,30)31/h2-4,7-8,11-15,20,22,32H,5-6,9-10,16H2,1H3,(H,34,35)
InChIKeyBEGTTZMISJMNRM-UHFFFAOYSA-N
XLogP5.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 164878231
N-[4-[[4-[2-(3-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878089
7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
CID 164878031
N-(4-ethylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine
CID 63540704
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
CID 164878206
N-[4-[4-[2-(triazol-2-yl)-4-pyridinyl]phenyl]sulfanylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164877994
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine (CID 164878074) is N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is CNCC(F)(F)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1.
What is the InChIKey of N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BEGTTZMISJMNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F5N4O2S/c1-32-16-25(27,28)23-14-18(12-13-33-23)17-2-7-21(8-3-17)38(36,37)22-9-5-20(6-10-22)35-24-11-4-19(15-34-24)26(29,30)31/h2-4,7-8,11-15,20,22,32H,5-6,9-10,16H2,1H3,(H,34,35).
What are the key properties of N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 554.59 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).