7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

C17H14F3N5O2S — CID 24865428

IUPAC7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2nccn2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)11-3-5-12(6-4-11)28(26,27)25-14(10-1-2-10)13-9-22-23-15(13)24-8-7-21-16(24)25/h3-10,14H,1-2H2,(H,22,23)
InChIKeyPMGYSSIAUFNEGO-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.27
Rot. Bonds3

About 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 24865428) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.

Molecular Properties

Compound Name7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID24865428
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC Name7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2nccn2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C17H14F3N5O2S/c18-17(19,20)11-3-5-12(6-4-11)28(26,27)25-14(10-1-2-10)13-9-22-23-15(13)24-8-7-21-16(24)25/h3-10,14H,1-2H2,(H,22,23)
InChIKeyPMGYSSIAUFNEGO-UHFFFAOYSA-N
XLogP3.27
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene with MolForge

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Related Compounds

4-Cyclopropyl-7-imidazol-1-yl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485553
8-(4-Chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
CID 24865069
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c][1,8]naphthyridine
CID 24865251
CID 56658871
CID 56658871
N-(pyrazolo[1,5-a]pyrimidin-6-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 91629176
4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]benzenesulfonamide
CID 22031816
10-(3-Imidazol-1-ylphenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45278588
3-[2-methyl-5-[(5-methyl-1H-pyrazol-3-yl)amino]imidazo[1,2-c]pyrimidin-7-yl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 59298924
(1S,3R,4S)-N-(cyclopropylmethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 67998219
(1S,3R,4S)-N-(2-cyclopropylethyl)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 67998392
12-[(3R,4S)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67998683
12-[(3S,4R)-4-ethyl-1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 67998691

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The IUPAC name of 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 24865428) is 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.
What is the SMILES notation for 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The canonical SMILES for 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2nccn2-c2[nH]ncc2C1C1CC1.
What is the InChIKey of 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is PMGYSSIAUFNEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c18-17(19,20)11-3-5-12(6-4-11)28(26,27)25-14(10-1-2-10)13-9-22-23-15(13)24-8-7-21-16(24)25/h3-10,14H,1-2H2,(H,22,23).
What are the key properties of 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene has a molecular weight of 409.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 24865428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).