2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine

C22H21FN4O2 — CID 170762375

IUPAC2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
SMILESCNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(F)c1OC
InChIInChI=1S/C22H21FN4O2/c1-24-11-12-29-18-13-25-10-8-14(18)20-19(21-17(27-20)7-4-9-26-21)15-5-3-6-16(23)22(15)28-2/h3-10,13,24,27H,11-12H2,1-2H3
InChIKeyNOAZIHNDUFDZEM-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.04
Rot. Bonds7

About 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine

2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine (PubChem CID 170762375) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
PubChem CID170762375
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
SMILESCNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(F)c1OC
InChIInChI=1S/C22H21FN4O2/c1-24-11-12-29-18-13-25-10-8-14(18)20-19(21-17(27-20)7-4-9-26-21)15-5-3-6-16(23)22(15)28-2/h3-10,13,24,27H,11-12H2,1-2H3
InChIKeyNOAZIHNDUFDZEM-UHFFFAOYSA-N
XLogP4.04
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine (CID 170762375) is 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine is CNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cccc(F)c1OC.
What is the InChIKey of 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The InChIKey is NOAZIHNDUFDZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-24-11-12-29-18-13-25-10-8-14(18)20-19(21-17(27-20)7-4-9-26-21)15-5-3-6-16(23)22(15)28-2/h3-10,13,24,27H,11-12H2,1-2H3.
What are the key properties of 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine has a molecular weight of 392.43 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-fluoro-2-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine is sourced from PubChem (CID 170762375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).