[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone

C23H27FN4O2 — CID 178179402

IUPAC[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
SMILESCOCC1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2F)n1
InChIInChI=1S/C23H27FN4O2/c1-13-6-5-7-19(24)18(13)11-25-22-21-17(14(2)15(3)26-21)10-20(27-22)23(29)28-9-8-16(28)12-30-4/h5-7,10,16,26H,8-9,11-12H2,1-4H3,(H,25,27)
InChIKeyLMBIKJYROOMEBX-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.10
Rot. Bonds6

About [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone

[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone (PubChem CID 178179402) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
PubChem CID178179402
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone
SMILESCOCC1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2F)n1
InChIInChI=1S/C23H27FN4O2/c1-13-6-5-7-19(24)18(13)11-25-22-21-17(14(2)15(3)26-21)10-20(27-22)23(29)28-9-8-16(28)12-30-4/h5-7,10,16,26H,8-9,11-12H2,1-4H3,(H,25,27)
InChIKeyLMBIKJYROOMEBX-UHFFFAOYSA-N
XLogP4.10
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone?
The IUPAC name of [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone (CID 178179402) is [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone?
The canonical SMILES for [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone is COCC1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2F)n1.
What is the InChIKey of [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone?
The InChIKey is LMBIKJYROOMEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-13-6-5-7-19(24)18(13)11-25-22-21-17(14(2)15(3)26-21)10-20(27-22)23(29)28-9-8-16(28)12-30-4/h5-7,10,16,26H,8-9,11-12H2,1-4H3,(H,25,27).
What are the key properties of [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone?
[7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone has a molecular weight of 410.49 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-fluoro-6-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-[2-(methoxymethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 178179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).