[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone

C22H25FN4O2 — CID 178179403

IUPAC[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc3c(C)c(C)[nH]c3c(NCc3ccc(F)cc3C)n2)C1
InChIInChI=1S/C22H25FN4O2/c1-12-7-16(23)6-5-15(12)9-24-21-20-18(13(2)14(3)25-20)8-19(26-21)22(28)27-10-17(11-27)29-4/h5-8,17,25H,9-11H2,1-4H3,(H,24,26)
InChIKeyPJSQLHHEPOWTLN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.71
Rot. Bonds5

About [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone

[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 178179403) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID178179403
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cc3c(C)c(C)[nH]c3c(NCc3ccc(F)cc3C)n2)C1
InChIInChI=1S/C22H25FN4O2/c1-12-7-16(23)6-5-15(12)9-24-21-20-18(13(2)14(3)25-20)8-19(26-21)22(28)27-10-17(11-27)29-4/h5-8,17,25H,9-11H2,1-4H3,(H,24,26)
InChIKeyPJSQLHHEPOWTLN-UHFFFAOYSA-N
XLogP3.71
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone (CID 178179403) is [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2cc3c(C)c(C)[nH]c3c(NCc3ccc(F)cc3C)n2)C1.
What is the InChIKey of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is PJSQLHHEPOWTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-12-7-16(23)6-5-15(12)9-24-21-20-18(13(2)14(3)25-20)8-19(26-21)22(28)27-10-17(11-27)29-4/h5-8,17,25H,9-11H2,1-4H3,(H,24,26).
What are the key properties of [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone?
[7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 396.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(4-fluoro-2-methylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-5-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 178179403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).