3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C25H23F3N4O3S — CID 164878231

IUPAC3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2ncc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc21
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)17-3-10-23(30-13-17)32-18-4-8-20(9-5-18)36(34,35)19-6-1-15(2-7-19)16-11-21-22(29-12-16)14-31-24(21)33/h1-3,6-7,10-13,18,20H,4-5,8-9,14H2,(H,30,32)(H,31,33)
InChIKeyLPYNIUBDNVYPRQ-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.60
Rot. Bonds5

About 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 164878231) has the molecular formula C25H23F3N4O3S and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID164878231
Molecular FormulaC25H23F3N4O3S
Molecular Weight516.55 g/mol
Exact Mass516.14
IUPAC Name3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCc2ncc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc21
InChIInChI=1S/C25H23F3N4O3S/c26-25(27,28)17-3-10-23(30-13-17)32-18-4-8-20(9-5-18)36(34,35)19-6-1-15(2-7-19)16-11-21-22(29-12-16)14-31-24(21)33/h1-3,6-7,10-13,18,20H,4-5,8-9,14H2,(H,30,32)(H,31,33)
InChIKeyLPYNIUBDNVYPRQ-UHFFFAOYSA-N
XLogP4.60
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[2-[1,1-difluoro-2-(methylamino)ethyl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878074
N-[4-[4-[2-[3-(dimethylamino)oxetan-3-yl]-4-pyridinyl]phenyl]sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878165
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-aminooxetan-3-yl)-4-pyridinyl]phenyl]sulfonimidoyl]cyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878089
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
7-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,8-dihydro-5H-2,7-naphthyridine-1-carboxylic acid
CID 164878031
N-[1-[4-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479216
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308
3-[4-[4-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
CID 164878206
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 164878231) is 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2ncc(-c3ccc(S(=O)(=O)C4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc21.
What is the InChIKey of 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is LPYNIUBDNVYPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3S/c26-25(27,28)17-3-10-23(30-13-17)32-18-4-8-20(9-5-18)36(34,35)19-6-1-15(2-7-19)16-11-21-22(29-12-16)14-31-24(21)33/h1-3,6-7,10-13,18,20H,4-5,8-9,14H2,(H,30,32)(H,31,33).
What are the key properties of 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 516.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 164878231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).