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

C34H29Cl2F3N6OS — CID 89467078

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

4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (PubChem CID 89467078) has the molecular formula C34H29Cl2F3N6OS and a molecular weight of 697.61 g/mol. Its IUPAC name is 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• PubChem CID: 89467078
• Molecular Formula: C34H29Cl2F3N6OS
• Molecular Weight: 697.61 g/mol
• Exact Mass: 696.15
• IUPAC Name: 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
• SMILES: N#CC1CCCN1Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1
• InChI: InChI=1S/C34H29Cl2F3N6OS/c35-24-11-14-29(28(36)19-24)45-32(30-15-13-26(47-30)12-8-22-6-9-23(10-7-22)34(37,38)39)27(21-43-16-4-5-25(43)20-40)31(41-45)33(46)42-44-17-2-1-3-18-44/h6-7,9-11,13-15,19,25H,1-5,16-18,21H2,(H,42,46)
• InChIKey: JJWINKGQYBCTGY-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 77.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.61
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
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 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide?

The IUPAC name of 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide (CID 89467078) is 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is N#CC1CCCN1Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1.

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

The InChIKey is JJWINKGQYBCTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2F3N6OS/c35-24-11-14-29(28(36)19-24)45-32(30-15-13-26(47-30)12-8-22-6-9-23(10-7-22)34(37,38)39)27(21-43-16-4-5-25(43)20-40)31(41-45)33(46)42-44-17-2-1-3-18-44/h6-7,9-11,13-15,19,25H,1-5,16-18,21H2,(H,42,46).

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

4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide has a molecular weight of 697.61 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-cyanopyrrolidin-1-yl)methyl]-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 89467078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).