(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one

C22H21F3N8O2 — CID 159918392

IUPAC(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one
SMILESC[C@@H](Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C)c3)nn12)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C22H21F3N8O2/c1-12(19(34)32-8-21(9-32)10-35-11-21)27-20-28-16-14(4-3-5-15(16)22(23,24)25)18-29-17(30-33(18)20)13-6-26-31(2)7-13/h3-7,12H,8-11H2,1-2H3,(H,27,28)/t12-/m1/s1
InChIKeyNYBUVLTVPMAJGA-GFCCVEGCSA-N
MW486.46 g/mol
LogP2.36
Rot. Bonds4

About (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one

(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one (PubChem CID 159918392) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one
PubChem CID159918392
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one
SMILESC[C@@H](Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C)c3)nn12)C(=O)N1CC2(COC2)C1
InChIInChI=1S/C22H21F3N8O2/c1-12(19(34)32-8-21(9-32)10-35-11-21)27-20-28-16-14(4-3-5-15(16)22(23,24)25)18-29-17(30-33(18)20)13-6-26-31(2)7-13/h3-7,12H,8-11H2,1-2H3,(H,27,28)/t12-/m1/s1
InChIKeyNYBUVLTVPMAJGA-GFCCVEGCSA-N
XLogP2.36
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one?
The IUPAC name of (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one (CID 159918392) is (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one?
The canonical SMILES for (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one is C[C@@H](Nc1nc2c(C(F)(F)F)cccc2c2nc(-c3cnn(C)c3)nn12)C(=O)N1CC2(COC2)C1.
What is the InChIKey of (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one?
The InChIKey is NYBUVLTVPMAJGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-12(19(34)32-8-21(9-32)10-35-11-21)27-20-28-16-14(4-3-5-15(16)22(23,24)25)18-29-17(30-33(18)20)13-6-26-31(2)7-13/h3-7,12H,8-11H2,1-2H3,(H,27,28)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one?
(2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one has a molecular weight of 486.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propan-1-one is sourced from PubChem (CID 159918392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).