[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone

C24H24FN3O3 — CID 90420902

IUPAC[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)N4CC(O)C4)CC3)cc12
InChIInChI=1S/C24H24FN3O3/c1-31-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(27-23)14-2-4-15(5-3-14)24(30)28-12-17(29)13-28/h2,6-11,15,17,29H,3-5,12-13H2,1H3,(H,26,27)
InChIKeyCWVQPPSXAOJINR-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.76
Rot. Bonds4

About [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone

[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 90420902) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID90420902
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)N4CC(O)C4)CC3)cc12
InChIInChI=1S/C24H24FN3O3/c1-31-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(27-23)14-2-4-15(5-3-14)24(30)28-12-17(29)13-28/h2,6-11,15,17,29H,3-5,12-13H2,1H3,(H,26,27)
InChIKeyCWVQPPSXAOJINR-UHFFFAOYSA-N
XLogP3.76
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone (CID 90420902) is [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)N4CC(O)C4)CC3)cc12.
What is the InChIKey of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is CWVQPPSXAOJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-31-22-7-6-16(25)10-19(22)18-8-9-26-23-20(18)11-21(27-23)14-2-4-15(5-3-14)24(30)28-12-17(29)13-28/h2,6-11,15,17,29H,3-5,12-13H2,1H3,(H,26,27).
What are the key properties of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 421.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 90420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).