1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone

C13H14F3N3O — CID 155155080

IUPAC1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone
SMILESCn1cc(C(=O)CNCCC(F)(F)F)c2cnccc21
InChIInChI=1S/C13H14F3N3O/c1-19-8-10(9-6-17-4-2-11(9)19)12(20)7-18-5-3-13(14,15)16/h2,4,6,8,18H,3,5,7H2,1H3
InChIKeyVSSPVIOAKFNLFJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.30
Rot. Bonds5

About 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone

1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone (PubChem CID 155155080) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone.

Molecular Properties

Compound Name1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone
PubChem CID155155080
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone
SMILESCn1cc(C(=O)CNCCC(F)(F)F)c2cnccc21
InChIInChI=1S/C13H14F3N3O/c1-19-8-10(9-6-17-4-2-11(9)19)12(20)7-18-5-3-13(14,15)16/h2,4,6,8,18H,3,5,7H2,1H3
InChIKeyVSSPVIOAKFNLFJ-UHFFFAOYSA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone?
The IUPAC name of 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone (CID 155155080) is 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone.
What is the SMILES notation for 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone?
The canonical SMILES for 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone is Cn1cc(C(=O)CNCCC(F)(F)F)c2cnccc21.
What is the InChIKey of 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone?
The InChIKey is VSSPVIOAKFNLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-19-8-10(9-6-17-4-2-11(9)19)12(20)7-18-5-3-13(14,15)16/h2,4,6,8,18H,3,5,7H2,1H3.
What are the key properties of 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone?
1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone has a molecular weight of 285.27 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrolo[3,2-c]pyridin-3-yl)-2-(3,3,3-trifluoropropylamino)ethanone is sourced from PubChem (CID 155155080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).