[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

C21H18FN5O2 — CID 178095379

IUPAC[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3cn[nH]c3)nc2[nH]1)N1CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C21H18FN5O2/c22-16-3-1-2-13(6-16)12-29-17-10-27(11-17)21(28)19-7-14-4-5-18(25-20(14)26-19)15-8-23-24-9-15/h1-9,17H,10-12H2,(H,23,24)(H,25,26)
InChIKeyHUQZNVKGUAJXRE-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.13
Rot. Bonds5

About [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 178095379) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
PubChem CID178095379
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESO=C(c1cc2ccc(-c3cn[nH]c3)nc2[nH]1)N1CC(OCc2cccc(F)c2)C1
InChIInChI=1S/C21H18FN5O2/c22-16-3-1-2-13(6-16)12-29-17-10-27(11-17)21(28)19-7-14-4-5-18(25-20(14)26-19)15-8-23-24-9-15/h1-9,17H,10-12H2,(H,23,24)(H,25,26)
InChIKeyHUQZNVKGUAJXRE-UHFFFAOYSA-N
XLogP3.13
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (CID 178095379) is [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is O=C(c1cc2ccc(-c3cn[nH]c3)nc2[nH]1)N1CC(OCc2cccc(F)c2)C1.
What is the InChIKey of [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The InChIKey is HUQZNVKGUAJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-16-3-1-2-13(6-16)12-29-17-10-27(11-17)21(28)19-7-14-4-5-18(25-20(14)26-19)15-8-23-24-9-15/h1-9,17H,10-12H2,(H,23,24)(H,25,26).
What are the key properties of [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 391.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 178095379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).