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[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C21H21F3N4O2 — CID 156811400

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2ccc3cc(C(=O)N4CCN(CC(F)(F)F)CC4)cnc32)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-18-4-2-17(3-5-18)28-7-6-15-12-16(13-25-19(15)28)20(29)27-10-8-26(9-11-27)14-21(22,23)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXRWKZDMMXYPGIZ-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.35
Rot. Bonds4

About [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 156811400) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID156811400
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-n2ccc3cc(C(=O)N4CCN(CC(F)(F)F)CC4)cnc32)cc1
InChIInChI=1S/C21H21F3N4O2/c1-30-18-4-2-17(3-5-18)28-7-6-15-12-16(13-25-19(15)28)20(29)27-10-8-26(9-11-27)14-21(22,23)24/h2-7,12-13H,8-11,14H2,1H3
InChIKeyXRWKZDMMXYPGIZ-UHFFFAOYSA-N
XLogP3.35
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 156811400) is [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is COc1ccc(-n2ccc3cc(C(=O)N4CCN(CC(F)(F)F)CC4)cnc32)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is XRWKZDMMXYPGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-30-18-4-2-17(3-5-18)28-7-6-15-12-16(13-25-19(15)28)20(29)27-10-8-26(9-11-27)14-21(22,23)24/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
[1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 156811400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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