2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen

C28H30F3N5O3 — CID 171828137

IUPAC2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
SMILESC/C(N)=C(/C=N/CC(F)(F)F)c1cc2c(-c3cc(=O)n(C)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.[H][H]
InChIInChI=1S/C28H28F3N5O3.H2/c1-15-7-6-8-16(2)26(15)39-23-13-35(4)24(37)10-18(23)21-12-36(5)27(38)25-19(21)9-22(34-25)20(17(3)32)11-33-14-28(29,30)31;/h6-13,34H,14,32H2,1-5H3;1H/b20-17+,33-11+;
InChIKeyATIJQAMUVGCGJI-QHSQIEHMSA-N
MW541.57 g/mol
LogP5.21
Rot. Bonds6

About 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen

2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen (PubChem CID 171828137) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen.

Molecular Properties

Compound Name2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
PubChem CID171828137
Molecular FormulaC28H30F3N5O3
Molecular Weight541.57 g/mol
Exact Mass541.23
IUPAC Name2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen
SMILESC/C(N)=C(/C=N/CC(F)(F)F)c1cc2c(-c3cc(=O)n(C)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.[H][H]
InChIInChI=1S/C28H28F3N5O3.H2/c1-15-7-6-8-16(2)26(15)39-23-13-35(4)24(37)10-18(23)21-12-36(5)27(38)25-19(21)9-22(34-25)20(17(3)32)11-33-14-28(29,30)31;/h6-13,34H,14,32H2,1-5H3;1H/b20-17+,33-11+;
InChIKeyATIJQAMUVGCGJI-QHSQIEHMSA-N
XLogP5.21
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The IUPAC name of 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen (CID 171828137) is 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen.
What is the SMILES notation for 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The canonical SMILES for 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen is C/C(N)=C(/C=N/CC(F)(F)F)c1cc2c(-c3cc(=O)n(C)cc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1.[H][H].
What is the InChIKey of 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
The InChIKey is ATIJQAMUVGCGJI-QHSQIEHMSA-N. The full InChI is InChI=1S/C28H28F3N5O3.H2/c1-15-7-6-8-16(2)26(15)39-23-13-35(4)24(37)10-18(23)21-12-36(5)27(38)25-19(21)9-22(34-25)20(17(3)32)11-33-14-28(29,30)31;/h6-13,34H,14,32H2,1-5H3;1H/b20-17+,33-11+;.
What are the key properties of 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen?
2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen has a molecular weight of 541.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-amino-1-(2,2,2-trifluoroethylimino)but-2-en-2-yl]-4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one;molecular hydrogen is sourced from PubChem (CID 171828137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).