4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene

C22H15F3N2S2 — CID 87961847

IUPAC4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene
SMILESCc1ccc(C2=NCC3=CC(C(F)(F)F)=CC4=C5SC=CC=C5CC4=C3S2)cn1
InChIInChI=1S/C22H15F3N2S2/c1-12-4-5-14(10-26-12)21-27-11-15-7-16(22(23,24)25)9-18-17(20(15)29-21)8-13-3-2-6-28-19(13)18/h2-7,9-10H,8,11H2,1H3
InChIKeyYFTFRUXTLQMBBE-UHFFFAOYSA-N
MW428.50 g/mol
LogP6.41
Rot. Bonds1

About 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene

4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene (PubChem CID 87961847) has the molecular formula C22H15F3N2S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene.

Molecular Properties

Compound Name4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene
PubChem CID87961847
Molecular FormulaC22H15F3N2S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene
SMILESCc1ccc(C2=NCC3=CC(C(F)(F)F)=CC4=C5SC=CC=C5CC4=C3S2)cn1
InChIInChI=1S/C22H15F3N2S2/c1-12-4-5-14(10-26-12)21-27-11-15-7-16(22(23,24)25)9-18-17(20(15)29-21)8-13-3-2-6-28-19(13)18/h2-7,9-10H,8,11H2,1H3
InChIKeyYFTFRUXTLQMBBE-UHFFFAOYSA-N
XLogP6.41
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene?
The IUPAC name of 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene (CID 87961847) is 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene.
What is the SMILES notation for 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene?
The canonical SMILES for 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene is Cc1ccc(C2=NCC3=CC(C(F)(F)F)=CC4=C5SC=CC=C5CC4=C3S2)cn1.
What is the InChIKey of 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene?
The InChIKey is YFTFRUXTLQMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2S2/c1-12-4-5-14(10-26-12)21-27-11-15-7-16(22(23,24)25)9-18-17(20(15)29-21)8-13-3-2-6-28-19(13)18/h2-7,9-10H,8,11H2,1H3.
What are the key properties of 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene?
4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene has a molecular weight of 428.50 g/mol, XLogP of 6.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-pyridinyl)-9-(trifluoromethyl)-3,13-dithia-5-azatetracyclo[9.7.0.02,7.012,17]octadeca-1,4,7,9,11,14,16-heptaene is sourced from PubChem (CID 87961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).