7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene

C19H12F5N3O2S — CID 59268907

IUPAC7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2c3ccccc3C1C(F)(F)c1[nH]ncc12
InChIInChI=1S/C19H12F5N3O2S/c20-18(21)16-14(9-25-26-16)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,15,17H,(H,25,26)
InChIKeyVGZDBKSHIGNGSR-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.37
Rot. Bonds2

About 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene

7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene (PubChem CID 59268907) has the molecular formula C19H12F5N3O2S and a molecular weight of 441.38 g/mol. Its IUPAC name is 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene.

Molecular Properties

Compound Name7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
PubChem CID59268907
Molecular FormulaC19H12F5N3O2S
Molecular Weight441.38 g/mol
Exact Mass441.06
IUPAC Name7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2c3ccccc3C1C(F)(F)c1[nH]ncc12
InChIInChI=1S/C19H12F5N3O2S/c20-18(21)16-14(9-25-26-16)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,15,17H,(H,25,26)
InChIKeyVGZDBKSHIGNGSR-UHFFFAOYSA-N
XLogP4.37
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Elnd-006
CID 53308121
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline
CID 45485450
(4R)-4-cyclopropyl-8-fluoro-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746584
4-Cyclopropyl-7-iodo-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485495
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
(4R,6S)-4-cyclopropyl-7,7-difluoro-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890816
7,7-difluoro-4-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890820
(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552168
(1S,8R)-13-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552253
(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746397
(1R,8R)-10-fluoro-15-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 73345935
(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 73348985

Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The IUPAC name of 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene (CID 59268907) is 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene.
What is the SMILES notation for 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The canonical SMILES for 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2c3ccccc3C1C(F)(F)c1[nH]ncc12.
What is the InChIKey of 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
The InChIKey is VGZDBKSHIGNGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O2S/c20-18(21)16-14(9-25-26-16)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,15,17H,(H,25,26).
What are the key properties of 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene?
7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene has a molecular weight of 441.38 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9,11,13-pentaene is sourced from PubChem (CID 59268907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).