1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

C34H28Cl2F3N7O5S2 — CID 89475910

About 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 89475910) has the molecular formula C34H28Cl2F3N7O5S2 and a molecular weight of 806.68 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 89475910
• Molecular Formula: C34H28Cl2F3N7O5S2
• Molecular Weight: 806.68 g/mol
• Exact Mass: 805.09
• IUPAC Name: 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C34H28Cl2F3N7O5S2/c1-19-30(32(48)42-33(49)41-19)53(50,51)40-18-24-28(31(47)44-45-15-3-2-4-16-45)43-46(26-13-10-22(35)17-25(26)36)29(24)27-14-12-23(52-27)11-7-20-5-8-21(9-6-20)34(37,38)39/h5-6,8-10,12-14,17,40H,2-4,15-16,18H2,1H3,(H,44,47)(H2,41,42,48,49)
• InChIKey: LCLQKMLZJYXDDJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 162.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.68
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (CID 89475910) is 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is Cc1[nH]c(=O)[nH]c(=O)c1S(=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-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The InChIKey is LCLQKMLZJYXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F3N7O5S2/c1-19-30(32(48)42-33(49)41-19)53(50,51)40-18-24-28(31(47)44-45-15-3-2-4-16-45)43-46(26-13-10-22(35)17-25(26)36)29(24)27-14-12-23(52-27)11-7-20-5-8-21(9-6-20)34(37,38)39/h5-6,8-10,12-14,17,40H,2-4,15-16,18H2,1H3,(H,44,47)(H2,41,42,48,49).

What are the key properties of 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 806.68 g/mol, XLogP of 5.62, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-4-[[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonylamino]methyl]-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 89475910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).