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

C31H38ClFN6O5S — CID 69112804

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

N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide (PubChem CID 69112804) has the molecular formula C31H38ClFN6O5S and a molecular weight of 661.20 g/mol. Its IUPAC name is N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide
• PubChem CID: 69112804
• Molecular Formula: C31H38ClFN6O5S
• Molecular Weight: 661.20 g/mol
• Exact Mass: 660.23
• IUPAC Name: N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide
• SMILES: CC(=O)NC1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(CNC(=O)c4ccccc4F)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
• InChI: InChI=1S/C31H38ClFN6O5S/c1-20(40)35-23-9-12-37(13-10-23)17-24(41)18-39-29-11-14-38(45(2,43)44)19-26(29)30(36-39)21-7-8-27(32)22(15-21)16-34-31(42)25-5-3-4-6-28(25)33/h3-8,15,23-24,41H,9-14,16-19H2,1-2H3,(H,34,42)(H,35,40)
• InChIKey: MTKYJCBPDTYGJG-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.20
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide (CID 69112804) is N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide is CC(=O)NC1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(CNC(=O)c4ccccc4F)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.

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

The InChIKey is MTKYJCBPDTYGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6O5S/c1-20(40)35-23-9-12-37(13-10-23)17-24(41)18-39-29-11-14-38(45(2,43)44)19-26(29)30(36-39)21-7-8-27(32)22(15-21)16-34-31(42)25-5-3-4-6-28(25)33/h3-8,15,23-24,41H,9-14,16-19H2,1-2H3,(H,34,42)(H,35,40).

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

N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide has a molecular weight of 661.20 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[1-[3-(4-acetamidopiperidin-1-yl)-2-hydroxypropyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-chlorophenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 69112804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).