4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile

C23H20F3N5O2 — CID 178110815

IUPAC4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc4c(c32)C(=O)N(C2CC2)C4)c1C
InChIInChI=1S/C23H20F3N5O2/c1-10-4-7-15(33-3)11(2)18(10)31-19-16(13(8-27)21(31)28)20(23(24,25)26)29-14-9-30(12-5-6-12)22(32)17(14)19/h4,7,12H,5-6,9,28H2,1-3H3
InChIKeyKWAJXLQGUPHKJP-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.24
Rot. Bonds3

About 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile

4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile (PubChem CID 178110815) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile
PubChem CID178110815
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc4c(c32)C(=O)N(C2CC2)C4)c1C
InChIInChI=1S/C23H20F3N5O2/c1-10-4-7-15(33-3)11(2)18(10)31-19-16(13(8-27)21(31)28)20(23(24,25)26)29-14-9-30(12-5-6-12)22(32)17(14)19/h4,7,12H,5-6,9,28H2,1-3H3
InChIKeyKWAJXLQGUPHKJP-UHFFFAOYSA-N
XLogP4.24
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?
The IUPAC name of 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile (CID 178110815) is 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile.
What is the SMILES notation for 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?
The canonical SMILES for 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc4c(c32)C(=O)N(C2CC2)C4)c1C.
What is the InChIKey of 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?
The InChIKey is KWAJXLQGUPHKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-10-4-7-15(33-3)11(2)18(10)31-19-16(13(8-27)21(31)28)20(23(24,25)26)29-14-9-30(12-5-6-12)22(32)17(14)19/h4,7,12H,5-6,9,28H2,1-3H3.
What are the key properties of 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile?
4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile has a molecular weight of 455.44 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-11-cyclopropyl-3-(3-methoxy-2,6-dimethylphenyl)-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carbonitrile is sourced from PubChem (CID 178110815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).