N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

About N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide

N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (PubChem CID 163732054) has the molecular formula C32H34F3N6O4+ and a molecular weight of 623.66 g/mol. Its IUPAC name is N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name	N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
PubChem CID	163732054
Molecular Formula	C32H34F3N6O4+
Molecular Weight	623.66 g/mol
Exact Mass	623.26
IUPAC Name	N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide
SMILES	COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NC2C[N+]34CCC[C@@]23CC4)c1
InChI	InChI=1S/C32H33F3N6O4/c1-38(2)29(43)19-5-7-20(8-6-19)39-14-11-22-26(30(39)44)40(37-27(22)32(33,34)35)24-10-9-21(45-3)17-23(24)28(42)36-25-18-41-15-4-12-31(25,41)13-16-41/h5-10,17,25H,4,11-16,18H2,1-3H3/p+1/t25?,31-,41?/m1/s1
InChIKey	RVCSDGQJSDEMIX-NUMBOMRLSA-O
XLogP	3.67
TPSA	96.77 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?

The IUPAC name of N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide (CID 163732054) is N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide.

What is the SMILES notation for N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?

The canonical SMILES for N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C(=O)N(C)C)cc2)CC3)c(C(=O)NC2C[N+]34CCC[C@@]23CC4)c1.

What is the InChIKey of N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?

The InChIKey is RVCSDGQJSDEMIX-NUMBOMRLSA-O. The full InChI is InChI=1S/C32H33F3N6O4/c1-38(2)29(43)19-5-7-20(8-6-19)39-14-11-22-26(30(39)44)40(37-27(22)32(33,34)35)24-10-9-21(45-3)17-23(24)28(42)36-25-18-41-15-4-12-31(25,41)13-16-41/h5-10,17,25H,4,11-16,18H2,1-3H3/p+1/t25?,31-,41?/m1/s1.

What are the key properties of N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide?

N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide has a molecular weight of 623.66 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-1-azoniatricyclo[3.2.2.01,5]nonan-6-yl]-2-[6-[4-(dimethylcarbamoyl)phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]-5-methoxybenzamide is sourced from PubChem (CID 163732054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).