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

C22H17F3N8O — CID 175738309

IUPAC3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCC(C)n1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H17F3N8O/c1-12(2)32-11-13(10-27-32)18-30-19-14-6-5-7-15(22(23,24)25)17(14)29-21(33(19)31-18)28-16-8-3-4-9-26-20(16)34/h3-12H,1-2H3,(H,26,28,29,34)
InChIKeyXOUNMQGTMDGTIO-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.24
Rot. Bonds4

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

3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738309) has the molecular formula C22H17F3N8O and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738309
Molecular FormulaC22H17F3N8O
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCC(C)n1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cn1
InChIInChI=1S/C22H17F3N8O/c1-12(2)32-11-13(10-27-32)18-30-19-14-6-5-7-15(22(23,24)25)17(14)29-21(33(19)31-18)28-16-8-3-4-9-26-20(16)34/h3-12H,1-2H3,(H,26,28,29,34)
InChIKeyXOUNMQGTMDGTIO-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738309) is 3-[[2-(1-propan-2-ylpyrazol-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-propan-2-ylpyrazol-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-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is CC(C)n1cc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cn1.
What is the InChIKey of 3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is XOUNMQGTMDGTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O/c1-12(2)32-11-13(10-27-32)18-30-19-14-6-5-7-15(22(23,24)25)17(14)29-21(33(19)31-18)28-16-8-3-4-9-26-20(16)34/h3-12H,1-2H3,(H,26,28,29,34).
What are the key properties of 3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(1-propan-2-ylpyrazol-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 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-propan-2-ylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).