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

C22H15F3N8O — CID 175738288

IUPAC3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C4CC4)c3)nn12
InChIInChI=1S/C22H15F3N8O/c23-22(24,25)15-5-3-4-14-17(15)29-21(28-16-6-1-2-9-26-20(16)34)33-19(14)30-18(31-33)12-10-27-32(11-12)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,28,29,34)
InChIKeyXGBKQDXAPPYOMU-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.99
Rot. Bonds4

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

3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738288) has the molecular formula C22H15F3N8O and a molecular weight of 464.41 g/mol. Its IUPAC name is 3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738288
Molecular FormulaC22H15F3N8O
Molecular Weight464.41 g/mol
Exact Mass464.13
IUPAC Name3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESO=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C4CC4)c3)nn12
InChIInChI=1S/C22H15F3N8O/c23-22(24,25)15-5-3-4-14-17(15)29-21(28-16-6-1-2-9-26-20(16)34)33-19(14)30-18(31-33)12-10-27-32(11-12)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,28,29,34)
InChIKeyXGBKQDXAPPYOMU-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 ≤ 500464.41
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-cyclopropylpyrazol-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-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738288) is 3-[[2-(1-cyclopropylpyrazol-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-cyclopropylpyrazol-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-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is O=c1nccccc1Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C4CC4)c3)nn12.
What is the InChIKey of 3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is XGBKQDXAPPYOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N8O/c23-22(24,25)15-5-3-4-14-17(15)29-21(28-16-6-1-2-9-26-20(16)34)33-19(14)30-18(31-33)12-10-27-32(11-12)13-7-8-13/h1-6,9-11,13H,7-8H2,(H,26,28,29,34).
What are the key properties of 3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(1-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 464.41 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-cyclopropylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).