3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C22H17F3N8O — CID 175738304

IUPAC3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCCn1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)c(C)n1
InChIInChI=1S/C22H17F3N8O/c1-3-32-11-14(12(2)30-32)18-29-19-13-7-6-8-15(22(23,24)25)17(13)28-21(33(19)31-18)27-16-9-4-5-10-26-20(16)34/h4-11H,3H2,1-2H3,(H,26,27,28,34)
InChIKeyDILSTIXCBAUVCH-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.99
Rot. Bonds4

About 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738304) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738304
Molecular FormulaC22H17F3N8O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCCn1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)c(C)n1
InChIInChI=1S/C22H17F3N8O/c1-3-32-11-14(12(2)30-32)18-29-19-13-7-6-8-15(22(23,24)25)17(13)28-21(33(19)31-18)27-16-9-4-5-10-26-20(16)34/h4-11H,3H2,1-2H3,(H,26,27,28,34)
InChIKeyDILSTIXCBAUVCH-UHFFFAOYSA-N
XLogP3.99
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738304) is 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is CCn1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)c(C)n1.
What is the InChIKey of 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is DILSTIXCBAUVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-3-32-11-14(12(2)30-32)18-29-19-13-7-6-8-15(22(23,24)25)17(13)28-21(33(19)31-18)27-16-9-4-5-10-26-20(16)34/h4-11H,3H2,1-2H3,(H,26,27,28,34).
What are the key properties of 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 466.43 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-ethyl-3-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).