6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one

C25H20F3N5O4 — CID 165394210

IUPAC6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C25H20F3N5O4/c1-35-17-8-14-7-15-12-37-23(34)22(15)21(16(14)9-18(17)36-2)13-3-4-19(29-10-13)32-5-6-33-20(11-32)30-31-24(33)25(26,27)28/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyDDRGGLIAVRKPMK-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.22
Rot. Bonds4

About 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394210) has the molecular formula C25H20F3N5O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394210
Molecular FormulaC25H20F3N5O4
Molecular Weight511.46 g/mol
Exact Mass511.15
IUPAC Name6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C25H20F3N5O4/c1-35-17-8-14-7-15-12-37-23(34)22(15)21(16(14)9-18(17)36-2)13-3-4-19(29-10-13)32-5-6-33-20(11-32)30-31-24(33)25(26,27)28/h3-4,7-10H,5-6,11-12H2,1-2H3
InChIKeyDDRGGLIAVRKPMK-UHFFFAOYSA-N
XLogP4.22
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one (CID 165394210) is 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc(N5CCn6c(nnc6C(F)(F)F)C5)nc4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is DDRGGLIAVRKPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4/c1-35-17-8-14-7-15-12-37-23(34)22(15)21(16(14)9-18(17)36-2)13-3-4-19(29-10-13)32-5-6-33-20(11-32)30-31-24(33)25(26,27)28/h3-4,7-10H,5-6,11-12H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 511.46 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-pyridinyl]-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).