4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine

C18H18FN3O — CID 90412836

IUPAC4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNC3)cc12
InChIInChI=1S/C18H18FN3O/c1-23-17-8-12(19)2-3-14(17)13-5-7-21-18-15(13)9-16(22-18)11-4-6-20-10-11/h2-3,5,7-9,11,20H,4,6,10H2,1H3,(H,21,22)
InChIKeyWCJPJSLFJFGFFZ-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.45
Rot. Bonds3

About 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine

4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90412836) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID90412836
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNC3)cc12
InChIInChI=1S/C18H18FN3O/c1-23-17-8-12(19)2-3-14(17)13-5-7-21-18-15(13)9-16(22-18)11-4-6-20-10-11/h2-3,5,7-9,11,20H,4,6,10H2,1H3,(H,21,22)
InChIKeyWCJPJSLFJFGFFZ-UHFFFAOYSA-N
XLogP3.45
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 90412836) is 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine is COc1cc(F)ccc1-c1ccnc2[nH]c(C3CCNC3)cc12.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WCJPJSLFJFGFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-23-17-8-12(19)2-3-14(17)13-5-7-21-18-15(13)9-16(22-18)11-4-6-20-10-11/h2-3,5,7-9,11,20H,4,6,10H2,1H3,(H,21,22).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine?
4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 311.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90412836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).