2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine

C40H49N7OS — CID 141053389

About 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine

2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine (PubChem CID 141053389) has the molecular formula C40H49N7OS and a molecular weight of 675.95 g/mol. Its IUPAC name is 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine
• PubChem CID: 141053389
• Molecular Formula: C40H49N7OS
• Molecular Weight: 675.95 g/mol
• Exact Mass: 675.37
• IUPAC Name: 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine
• SMILES: c1ccc(C2(c3ccco3)N(c3ccc[nH]3)N(C3CCCCCC3)C(c3cn[nH]n3)(C3CCCC3)C2(c2cccs2)C2CCCCC2)nc1
• InChI: InChI=1S/C40H49N7OS/c1-2-7-20-32(19-6-1)46-39(31-17-8-9-18-31,34-29-43-45-44-34)38(36-23-14-28-49-36,30-15-4-3-5-16-30)40(35-22-13-27-48-35,33-21-10-11-25-41-33)47(46)37-24-12-26-42-37/h10-14,21-32,42H,1-9,15-20H2,(H,43,44,45)
• InChIKey: IPGGBUMSQHKZOY-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 89.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.95
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine?

The IUPAC name of 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine (CID 141053389) is 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine.

What is the SMILES notation for 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine?

The canonical SMILES for 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine is c1ccc(C2(c3ccco3)N(c3ccc[nH]3)N(C3CCCCCC3)C(c3cn[nH]n3)(C3CCCC3)C2(c2cccs2)C2CCCCC2)nc1.

What is the InChIKey of 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine?

The InChIKey is IPGGBUMSQHKZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N7OS/c1-2-7-20-32(19-6-1)46-39(31-17-8-9-18-31,34-29-43-45-44-34)38(36-23-14-28-49-36,30-15-4-3-5-16-30)40(35-22-13-27-48-35,33-21-10-11-25-41-33)47(46)37-24-12-26-42-37/h10-14,21-32,42H,1-9,15-20H2,(H,43,44,45).

What are the key properties of 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine?

2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine has a molecular weight of 675.95 g/mol, XLogP of 9.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-cycloheptyl-4-cyclohexyl-5-cyclopentyl-3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-yl-5-(2H-triazol-4-yl)pyrazolidin-3-yl]pyridine is sourced from PubChem (CID 141053389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).