1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

C30H27Cl2F3N6O3S2 — CID 89467014

About 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 89467014) has the molecular formula C30H27Cl2F3N6O3S2 and a molecular weight of 711.62 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 89467014
• Molecular Formula: C30H27Cl2F3N6O3S2
• Molecular Weight: 711.62 g/mol
• Exact Mass: 710.09
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: CNS(=O)(=O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C30H27Cl2F3N6O3S2/c1-36-46(43,44)37-18-23-27(29(42)39-40-15-3-2-4-16-40)38-41(25-13-10-21(31)17-24(25)32)28(23)26-14-12-22(45-26)11-7-19-5-8-20(9-6-19)30(33,34)35/h5-6,8-10,12-14,17,36-37H,2-4,15-16,18H2,1H3,(H,39,42)
• InChIKey: DQZQIRPMDRTELW-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 108.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.62
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (CID 89467014) is 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is CNS(=O)(=O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is DQZQIRPMDRTELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F3N6O3S2/c1-36-46(43,44)37-18-23-27(29(42)39-40-15-3-2-4-16-40)38-41(25-13-10-21(31)17-24(25)32)28(23)26-14-12-22(45-26)11-7-19-5-8-20(9-6-19)30(33,34)35/h5-6,8-10,12-14,17,36-37H,2-4,15-16,18H2,1H3,(H,39,42).

What are the key properties of 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 711.62 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[(methylsulfamoylamino)methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 89467014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).