N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide

C25H29FN4O3S — CID 53019302

About N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide

N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide (PubChem CID 53019302) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide
• PubChem CID: 53019302
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide
• SMILES: CCCCS(=O)(=O)N1CCc2c(c(CN(C(=O)c3ccccc3F)c3ccccc3)nn2C)C1
• InChI: InChI=1S/C25H29FN4O3S/c1-3-4-16-34(32,33)29-15-14-24-21(17-29)23(27-28(24)2)18-30(19-10-6-5-7-11-19)25(31)20-12-8-9-13-22(20)26/h5-13H,3-4,14-18H2,1-2H3
• InChIKey: VTRBWCMWMWDDEY-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide?

The IUPAC name of N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide (CID 53019302) is N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide.

What is the SMILES notation for N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide?

The canonical SMILES for N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide is CCCCS(=O)(=O)N1CCc2c(c(CN(C(=O)c3ccccc3F)c3ccccc3)nn2C)C1.

What is the InChIKey of N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide?

The InChIKey is VTRBWCMWMWDDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-3-4-16-34(32,33)29-15-14-24-21(17-29)23(27-28(24)2)18-30(19-10-6-5-7-11-19)25(31)20-12-8-9-13-22(20)26/h5-13H,3-4,14-18H2,1-2H3.

What are the key properties of N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide?

N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-butylsulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)methyl]-2-fluoro-N-phenylbenzamide is sourced from PubChem (CID 53019302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).