(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C21H19F3N2O3S — CID 70835300

IUPAC(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESO=C1CC2Cc3c(C4CC4)cccc3[C@H](C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2/t13?,19-/m0/s1
InChIKeyAHFBPHODVZNSKY-YFKXAPIDSA-N
MW436.46 g/mol
LogP4.00
Rot. Bonds3

About (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 70835300) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID70835300
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESO=C1CC2Cc3c(C4CC4)cccc3[C@H](C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2/t13?,19-/m0/s1
InChIKeyAHFBPHODVZNSKY-YFKXAPIDSA-N
XLogP4.00
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-8-methyl-2-[(6-methyl-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline
CID 136540545
2-(2-Iodophenyl)-1-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-2,3-dihydropyridin-4-one
CID 59268875
3-Fluoro-12-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268897
3-Bromo-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 68526662
6-Cyclopropyl-13-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 68529914
2-(2-Fluoro-6-methylphenyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-one
CID 70232461
(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 70836140
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 87762867
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 87762872
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 87762873
2-[Bis(4-fluorophenyl)methyl]-1-pyridin-2-ylsulfonylpiperidin-4-one
CID 90763548
6-[6-cyclopentyl-3-(5-fluoro-2,4-dimethylphenyl)-2-oxooct-3-en-4-yl]-N-[1-(difluoromethyl)cyclopropyl]pyridine-3-sulfonamide
CID 91321254

Frequently Asked Questions

What is the IUPAC name of (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 70835300) is (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is O=C1CC2Cc3c(C4CC4)cccc3[C@H](C1)N2S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is AHFBPHODVZNSKY-YFKXAPIDSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c22-21(23,24)20-7-6-15(11-25-20)30(28,29)26-13-8-14(27)10-19(26)17-3-1-2-16(12-4-5-12)18(17)9-13/h1-3,6-7,11-13,19H,4-5,8-10H2/t13?,19-/m0/s1.
What are the key properties of (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 436.46 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-cyclopropyl-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 70835300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).