6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile

C24H20F3N5O2 — CID 156869625

IUPAC6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3nc(OCc4ccccc4)c(C(F)(F)F)nc32)c1C
InChIInChI=1S/C24H20F3N5O2/c1-13-9-10-17(33-3)14(2)19(13)32-21(29)16(11-28)18-22(32)31-20(24(25,26)27)23(30-18)34-12-15-7-5-4-6-8-15/h4-10H,12,29H2,1-3H3
InChIKeyFODIAMMPNNQMQF-UHFFFAOYSA-N
MW467.45 g/mol
LogP5.10
Rot. Bonds5

About 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile

6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile (PubChem CID 156869625) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile.

Molecular Properties

Compound Name6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
PubChem CID156869625
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3nc(OCc4ccccc4)c(C(F)(F)F)nc32)c1C
InChIInChI=1S/C24H20F3N5O2/c1-13-9-10-17(33-3)14(2)19(13)32-21(29)16(11-28)18-22(32)31-20(24(25,26)27)23(30-18)34-12-15-7-5-4-6-8-15/h4-10H,12,29H2,1-3H3
InChIKeyFODIAMMPNNQMQF-UHFFFAOYSA-N
XLogP5.10
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The IUPAC name of 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile (CID 156869625) is 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile.
What is the SMILES notation for 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The canonical SMILES for 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3nc(OCc4ccccc4)c(C(F)(F)F)nc32)c1C.
What is the InChIKey of 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?
The InChIKey is FODIAMMPNNQMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-13-9-10-17(33-3)14(2)19(13)32-21(29)16(11-28)18-22(32)31-20(24(25,26)27)23(30-18)34-12-15-7-5-4-6-8-15/h4-10H,12,29H2,1-3H3.
What are the key properties of 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile?
6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile has a molecular weight of 467.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2-phenylmethoxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile is sourced from PubChem (CID 156869625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).