12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C20H17F3N6OS — CID 145425205

IUPAC12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnc2sc3c(N4CCC(Oc5ccnc(C(F)(F)F)c5)C4)ncnc3c2c1C
InChIInChI=1S/C20H17F3N6OS/c1-10-11(2)27-28-19-15(10)16-17(31-19)18(26-9-25-16)29-6-4-13(8-29)30-12-3-5-24-14(7-12)20(21,22)23/h3,5,7,9,13H,4,6,8H2,1-2H3
InChIKeyBTOTXGRMQIVDPQ-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.32
Rot. Bonds3

About 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 145425205) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID145425205
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnc2sc3c(N4CCC(Oc5ccnc(C(F)(F)F)c5)C4)ncnc3c2c1C
InChIInChI=1S/C20H17F3N6OS/c1-10-11(2)27-28-19-15(10)16-17(31-19)18(26-9-25-16)29-6-4-13(8-29)30-12-3-5-24-14(7-12)20(21,22)23/h3,5,7,9,13H,4,6,8H2,1-2H3
InChIKeyBTOTXGRMQIVDPQ-UHFFFAOYSA-N
XLogP4.32
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 145425205) is 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnc2sc3c(N4CCC(Oc5ccnc(C(F)(F)F)c5)C4)ncnc3c2c1C.
What is the InChIKey of 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BTOTXGRMQIVDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c1-10-11(2)27-28-19-15(10)16-17(31-19)18(26-9-25-16)29-6-4-13(8-29)30-12-3-5-24-14(7-12)20(21,22)23/h3,5,7,9,13H,4,6,8H2,1-2H3.
What are the key properties of 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 446.46 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethyl-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]pyrrolidin-1-yl]-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 145425205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).