3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide

About 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide

3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide (PubChem CID 177350270) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide.

Molecular Properties

Compound Name	3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
PubChem CID	177350270
Molecular Formula	C27H28FN5O3
Molecular Weight	489.55 g/mol
Exact Mass	489.22
IUPAC Name	3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
SMILES	CCOc1cc(C(=O)N(C)C(c2cncc3cn[nH]c23)C2C[N+](C)([O-])C2)ccc1-c1cccc(F)c1
InChI	InChI=1S/C27H28FN5O3/c1-4-36-24-11-18(8-9-22(24)17-6-5-7-21(28)10-17)27(34)32(2)26(20-15-33(3,35)16-20)23-14-29-12-19-13-30-31-25(19)23/h5-14,20,26H,4,15-16H2,1-3H3,(H,30,31)
InChIKey	NYQBPVSXXOZFHV-UHFFFAOYSA-N
XLogP	4.55
TPSA	94.17 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide?

The IUPAC name of 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide (CID 177350270) is 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide.

What is the SMILES notation for 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide?

The canonical SMILES for 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide is CCOc1cc(C(=O)N(C)C(c2cncc3cn[nH]c23)C2C[N+](C)([O-])C2)ccc1-c1cccc(F)c1.

What is the InChIKey of 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide?

The InChIKey is NYQBPVSXXOZFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-4-36-24-11-18(8-9-22(24)17-6-5-7-21(28)10-17)27(34)32(2)26(20-15-33(3,35)16-20)23-14-29-12-19-13-30-31-25(19)23/h5-14,20,26H,4,15-16H2,1-3H3,(H,30,31).

What are the key properties of 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide?

3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide has a molecular weight of 489.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide is sourced from PubChem (CID 177350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).