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

C28H34ClN5O3S — CID 24993462

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

N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide (PubChem CID 24993462) has the molecular formula C28H34ClN5O3S and a molecular weight of 556.13 g/mol. Its IUPAC name is N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide
• PubChem CID: 24993462
• Molecular Formula: C28H34ClN5O3S
• Molecular Weight: 556.13 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide
• SMILES: CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CNC(=O)c4ccccc4)c3)nn2CCCN2CCCC2)C1
• InChI: InChI=1S/C28H34ClN5O3S/c1-38(36,37)33-17-12-26-24(20-33)27(31-34(26)16-7-15-32-13-5-6-14-32)22-10-11-25(29)23(18-22)19-30-28(35)21-8-3-2-4-9-21/h2-4,8-11,18H,5-7,12-17,19-20H2,1H3,(H,30,35)
• InChIKey: BTVXABDEYIQMIR-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.13
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide (CID 24993462) is N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(CNC(=O)c4ccccc4)c3)nn2CCCN2CCCC2)C1.

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

The InChIKey is BTVXABDEYIQMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3S/c1-38(36,37)33-17-12-26-24(20-33)27(31-34(26)16-7-15-32-13-5-6-14-32)22-10-11-25(29)23(18-22)19-30-28(35)21-8-3-2-4-9-21/h2-4,8-11,18H,5-7,12-17,19-20H2,1H3,(H,30,35).

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

N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide has a molecular weight of 556.13 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 24993462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).