N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

C23H24F2N4O2 — CID 166977853

IUPACN-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(COC)nc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O2/c1-14(19-8-6-17(24)10-20(19)25)4-9-21(26)15(2)27-23(30)29-11-16-5-7-18(13-31-3)28-22(16)12-29/h4-10H,2,11-13,26H2,1,3H3,(H,27,30)/b14-4+,21-9+
InChIKeyXHUSGJJQRHZDCI-KOHKBOBSSA-N
MW426.47 g/mol
LogP3.99
Rot. Bonds6

About N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 166977853) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID166977853
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESC=C(NC(=O)N1Cc2ccc(COC)nc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1F
InChIInChI=1S/C23H24F2N4O2/c1-14(19-8-6-17(24)10-20(19)25)4-9-21(26)15(2)27-23(30)29-11-16-5-7-18(13-31-3)28-22(16)12-29/h4-10H,2,11-13,26H2,1,3H3,(H,27,30)/b14-4+,21-9+
InChIKeyXHUSGJJQRHZDCI-KOHKBOBSSA-N
XLogP3.99
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 166977853) is N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is C=C(NC(=O)N1Cc2ccc(COC)nc2C1)/C(N)=C\C=C(/C)c1ccc(F)cc1F.
What is the InChIKey of N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is XHUSGJJQRHZDCI-KOHKBOBSSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-14(19-8-6-17(24)10-20(19)25)4-9-21(26)15(2)27-23(30)29-11-16-5-7-18(13-31-3)28-22(16)12-29/h4-10H,2,11-13,26H2,1,3H3,(H,27,30)/b14-4+,21-9+.
What are the key properties of N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3-amino-6-(2,4-difluorophenyl)hepta-1,3,5-trien-2-yl]-2-(methoxymethyl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 166977853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).