2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine

C21H18ClFN4O — CID 170762407

IUPAC2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
SMILESCNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F
InChIInChI=1S/C21H18ClFN4O/c1-24-9-10-28-18-12-25-8-6-14(18)20-19(15-11-13(22)4-5-16(15)23)21-17(27-20)3-2-7-26-21/h2-8,11-12,24,27H,9-10H2,1H3
InChIKeyGBTXNEWXFMJXQR-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.68
Rot. Bonds6

About 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine

2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine (PubChem CID 170762407) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
PubChem CID170762407
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine
SMILESCNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F
InChIInChI=1S/C21H18ClFN4O/c1-24-9-10-28-18-12-25-8-6-14(18)20-19(15-11-13(22)4-5-16(15)23)21-17(27-20)3-2-7-26-21/h2-8,11-12,24,27H,9-10H2,1H3
InChIKeyGBTXNEWXFMJXQR-UHFFFAOYSA-N
XLogP4.68
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine (CID 170762407) is 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine is CNCCOc1cnccc1-c1[nH]c2cccnc2c1-c1cc(Cl)ccc1F.
What is the InChIKey of 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
The InChIKey is GBTXNEWXFMJXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-24-9-10-28-18-12-25-8-6-14(18)20-19(15-11-13(22)4-5-16(15)23)21-17(27-20)3-2-7-26-21/h2-8,11-12,24,27H,9-10H2,1H3.
What are the key properties of 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine?
2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine has a molecular weight of 396.85 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(5-chloro-2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-3-pyridinyl]oxy]-N-methylethanamine is sourced from PubChem (CID 170762407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).