1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide

C18H18F2N4O2 — CID 86623139

IUPAC1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCNCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)NOC)cc12
InChIInChI=1S/C18H18F2N4O2/c1-21-7-12-10-24(9-11-3-4-13(19)5-15(11)20)17-8-22-16(6-14(12)17)18(25)23-26-2/h3-6,8,10,21H,7,9H2,1-2H3,(H,23,25)
InChIKeyLRRWLUPSDCEATM-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.37
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide

1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 86623139) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID86623139
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCNCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)NOC)cc12
InChIInChI=1S/C18H18F2N4O2/c1-21-7-12-10-24(9-11-3-4-13(19)5-15(11)20)17-8-22-16(6-14(12)17)18(25)23-26-2/h3-6,8,10,21H,7,9H2,1-2H3,(H,23,25)
InChIKeyLRRWLUPSDCEATM-UHFFFAOYSA-N
XLogP2.37
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide (CID 86623139) is 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide is CNCc1cn(Cc2ccc(F)cc2F)c2cnc(C(=O)NOC)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is LRRWLUPSDCEATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-21-7-12-10-24(9-11-3-4-13(19)5-15(11)20)17-8-22-16(6-14(12)17)18(25)23-26-2/h3-6,8,10,21H,7,9H2,1-2H3,(H,23,25).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide?
1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-N-methoxy-3-(methylaminomethyl)pyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 86623139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).