1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

C33H34Cl2N6O4S2 — CID 89474666

About 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 89474666) has the molecular formula C33H34Cl2N6O4S2 and a molecular weight of 713.71 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
• PubChem CID: 89474666
• Molecular Formula: C33H34Cl2N6O4S2
• Molecular Weight: 713.71 g/mol
• Exact Mass: 712.15
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
• SMILES: Cc1ccc(C#Cc2ccc(-c3c(CNS(=O)(=O)N4CC[C@@H](O)C4)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C33H34Cl2N6O4S2/c1-22-5-7-23(8-6-22)9-11-26-12-14-30(46-26)32-27(20-36-47(44,45)40-18-15-25(42)21-40)31(33(43)38-39-16-3-2-4-17-39)37-41(32)29-13-10-24(34)19-28(29)35/h5-8,10,12-14,19,25,36,42H,2-4,15-18,20-21H2,1H3,(H,38,43)/t25-/m1/s1
• InChIKey: NJYSJUOTPQOCQJ-RUZDIDTESA-N
• XLogP: 5.15
• TPSA: 119.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 89474666) is 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is Cc1ccc(C#Cc2ccc(-c3c(CNS(=O)(=O)N4CC[C@@H](O)C4)c(C(=O)NN4CCCCC4)nn3-c3ccc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

The InChIKey is NJYSJUOTPQOCQJ-RUZDIDTESA-N. The full InChI is InChI=1S/C33H34Cl2N6O4S2/c1-22-5-7-23(8-6-22)9-11-26-12-14-30(46-26)32-27(20-36-47(44,45)40-18-15-25(42)21-40)31(33(43)38-39-16-3-2-4-17-39)37-41(32)29-13-10-24(34)19-28(29)35/h5-8,10,12-14,19,25,36,42H,2-4,15-18,20-21H2,1H3,(H,38,43)/t25-/m1/s1.

What are the key properties of 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 713.71 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[[[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylamino]methyl]-5-[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 89474666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).