10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C21H19F3N4O2S — CID 56662356

IUPAC10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)15-3-5-17(6-4-15)31(29,30)28-16-8-14(13-2-1-7-25-11-13)9-20(28)18-12-26-27-19(18)10-16/h1-7,11-12,14,16,20H,8-10H2,(H,26,27)
InChIKeyKDNVMLRNFBKRHP-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.06
Rot. Bonds3

About 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56662356) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56662356
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)15-3-5-17(6-4-15)31(29,30)28-16-8-14(13-2-1-7-25-11-13)9-20(28)18-12-26-27-19(18)10-16/h1-7,11-12,14,16,20H,8-10H2,(H,26,27)
InChIKeyKDNVMLRNFBKRHP-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56662356) is 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2.
What is the InChIKey of 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is KDNVMLRNFBKRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)15-3-5-17(6-4-15)31(29,30)28-16-8-14(13-2-1-7-25-11-13)9-20(28)18-12-26-27-19(18)10-16/h1-7,11-12,14,16,20H,8-10H2,(H,26,27).
What are the key properties of 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 448.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-pyridin-3-yl-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56662356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).