4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine

C18H18FN3O — CID 90413732

IUPAC4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CCNC3)cc12
InChIInChI=1S/C18H18FN3O/c1-23-17-3-2-12(19)8-14(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)/t11-/m0/s1
InChIKeyRGVDQTXHXAFWIN-NSHDSACASA-N
MW311.36 g/mol
LogP3.45
Rot. Bonds3

About 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine

4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90413732) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90413732
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CCNC3)cc12
InChIInChI=1S/C18H18FN3O/c1-23-17-3-2-12(19)8-14(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)/t11-/m0/s1
InChIKeyRGVDQTXHXAFWIN-NSHDSACASA-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

Analyze 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

Plx-5622
CID 52936034
7-butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 3641059
Meriolin 3
CID 23727981
Meriolin 5
CID 23727982
6-(4-methoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538782
6-(4-methoxyphenyl)-7-propyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538784
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 36
CID 6538786
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 34
CID 6538787
7-(cyclopropylmethyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538789
Rwj-68354
CID 9819053
N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)ethyl)-N4-butyl-N6-(2-methoxyphenethyl)-N4-methyl-1,3,5-triazine-2,4,6-triamine
CID 24767906
Meriolin 4
CID 24801697

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90413732) is 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine is COc1ccc(F)cc1-c1ccnc2[nH]c([C@H]3CCNC3)cc12.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RGVDQTXHXAFWIN-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O/c1-23-17-3-2-12(19)8-14(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)/t11-/m0/s1.
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine?
4-(5-fluoro-2-methoxyphenyl)-2-[(3S)-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-(5-fluoro-2-methoxyphenyl)-2-[(3S)-pyrrolidin-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90413732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).