N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide

C29H33ClF3N5O4S — CID 24993766

About N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide

N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide (PubChem CID 24993766) has the molecular formula C29H33ClF3N5O4S and a molecular weight of 640.13 g/mol. Its IUPAC name is N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide
• PubChem CID: 24993766
• Molecular Formula: C29H33ClF3N5O4S
• Molecular Weight: 640.13 g/mol
• Exact Mass: 639.19
• IUPAC Name: N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C29H33ClF3N5O4S/c1-43(41,42)37-11-8-26-24(18-37)27(35-38(26)17-23(39)16-36-12-9-29(32,33)10-13-36)20-4-7-25(30)21(14-20)15-34-28(40)19-2-5-22(31)6-3-19/h2-7,14,23,39H,8-13,15-18H2,1H3,(H,34,40)
• InChIKey: HSRFIIFBLPIZDW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.13
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?

The IUPAC name of N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide (CID 24993766) is N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide.

What is the SMILES notation for N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?

The canonical SMILES for N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CNC(=O)c4ccc(F)cc4)c3)nn2CC(O)CN2CCC(F)(F)CC2)C1.

What is the InChIKey of N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?

The InChIKey is HSRFIIFBLPIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N5O4S/c1-43(41,42)37-11-8-26-24(18-37)27(35-38(26)17-23(39)16-36-12-9-29(32,33)10-13-36)20-4-7-25(30)21(14-20)15-34-28(40)19-2-5-22(31)6-3-19/h2-7,14,23,39H,8-13,15-18H2,1H3,(H,34,40).

What are the key properties of N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide?

N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide has a molecular weight of 640.13 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[1-[3-(4,4-difluoropiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 24993766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).