2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde

C19H21FN4O3 — CID 146554484

IUPAC2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
SMILESC[C@@H](Oc1cnc2[nH]cc(C=O)c2n1)c1cc(F)ccc1OCCN(C)C
InChIInChI=1S/C19H21FN4O3/c1-12(15-8-14(20)4-5-16(15)26-7-6-24(2)3)27-17-10-22-19-18(23-17)13(11-25)9-21-19/h4-5,8-12H,6-7H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyYWQMQYPOFFVHTD-GFCCVEGCSA-N
MW372.40 g/mol
LogP2.99
Rot. Bonds8

About 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde

2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde (PubChem CID 146554484) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde.

Molecular Properties

Compound Name2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
PubChem CID146554484
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde
SMILESC[C@@H](Oc1cnc2[nH]cc(C=O)c2n1)c1cc(F)ccc1OCCN(C)C
InChIInChI=1S/C19H21FN4O3/c1-12(15-8-14(20)4-5-16(15)26-7-6-24(2)3)27-17-10-22-19-18(23-17)13(11-25)9-21-19/h4-5,8-12H,6-7H2,1-3H3,(H,21,22)/t12-/m1/s1
InChIKeyYWQMQYPOFFVHTD-GFCCVEGCSA-N
XLogP2.99
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The IUPAC name of 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde (CID 146554484) is 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde.
What is the SMILES notation for 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The canonical SMILES for 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde is C[C@@H](Oc1cnc2[nH]cc(C=O)c2n1)c1cc(F)ccc1OCCN(C)C.
What is the InChIKey of 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
The InChIKey is YWQMQYPOFFVHTD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-12(15-8-14(20)4-5-16(15)26-7-6-24(2)3)27-17-10-22-19-18(23-17)13(11-25)9-21-19/h4-5,8-12H,6-7H2,1-3H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde?
2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde has a molecular weight of 372.40 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazine-7-carbaldehyde is sourced from PubChem (CID 146554484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).