(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane

C25H24F4N4O2S — CID 147467474

IUPAC(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCc1ccc(F)cc1-c1nc(CS(=O)(=O)c2cccc(N3C[C@@H]4CC[C@H]3CN4)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O2S/c1-15-5-6-16(26)11-20(15)24-21(25(27,28)29)10-8-18(31-24)14-36(34,35)23-4-2-3-22(32-23)33-13-17-7-9-19(33)12-30-17/h2-6,8,10-11,17,19,30H,7,9,12-14H2,1H3/t17-,19-/m0/s1
InChIKeyFBCIRFNUQXBSGP-HKUYNNGSSA-N
MW520.55 g/mol
LogP4.52
Rot. Bonds5

About (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane

(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane (PubChem CID 147467474) has the molecular formula C25H24F4N4O2S and a molecular weight of 520.55 g/mol. Its IUPAC name is (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane
PubChem CID147467474
Molecular FormulaC25H24F4N4O2S
Molecular Weight520.55 g/mol
Exact Mass520.16
IUPAC Name(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane
SMILESCc1ccc(F)cc1-c1nc(CS(=O)(=O)c2cccc(N3C[C@@H]4CC[C@H]3CN4)n2)ccc1C(F)(F)F
InChIInChI=1S/C25H24F4N4O2S/c1-15-5-6-16(26)11-20(15)24-21(25(27,28)29)10-8-18(31-24)14-36(34,35)23-4-2-3-22(32-23)33-13-17-7-9-19(33)12-30-17/h2-6,8,10-11,17,19,30H,7,9,12-14H2,1H3/t17-,19-/m0/s1
InChIKeyFBCIRFNUQXBSGP-HKUYNNGSSA-N
XLogP4.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane with MolForge

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Related Compounds

(3S)-1-[5-[[4-[(2R)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine
CID 58579043
(3S)-1-[5-[[4-[(2S)-1-fluoropropan-2-yl]phenyl]sulfonylmethyl]-6-methyl-2-pyridinyl]-3-methylpiperazine
CID 58579046
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-[(2R)-1-piperidin-4-ylpiperidin-2-yl]-2-(trifluoromethyl)pyrimidine
CID 68637857
5-(4-Fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)-2-(trifluoromethyl)pyrimidine
CID 77531406
6-[(3R)-3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]pyridine-2-sulfonamide
CID 134306363
6-[3-(hydroxymethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134306366
6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]pyridine-2-sulfonamide
CID 134306377
N-[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]-6-[[(3R)-piperidin-3-yl]amino]pyridine-2-sulfonamide
CID 134306385
N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-(piperidin-3-ylamino)pyridine-2-sulfonamide
CID 134306387
N-[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]-6-piperazin-1-ylpyridine-2-sulfonamide
CID 134306389
6-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]pyridine-2-sulfonamide
CID 134306396
6-(4-amino-8-azaspiro[4.5]decan-8-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134306398

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane (CID 147467474) is (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane is Cc1ccc(F)cc1-c1nc(CS(=O)(=O)c2cccc(N3C[C@@H]4CC[C@H]3CN4)n2)ccc1C(F)(F)F.
What is the InChIKey of (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is FBCIRFNUQXBSGP-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H24F4N4O2S/c1-15-5-6-16(26)11-20(15)24-21(25(27,28)29)10-8-18(31-24)14-36(34,35)23-4-2-3-22(32-23)33-13-17-7-9-19(33)12-30-17/h2-6,8,10-11,17,19,30H,7,9,12-14H2,1H3/t17-,19-/m0/s1.
What are the key properties of (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane?
(1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 520.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 147467474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).