5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide

C31H39N7O2 — CID 53464284

About 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide

5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide (PubChem CID 53464284) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
• PubChem CID: 53464284
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCN(C(C)(C)C)CC3)c2)nn1
• InChI: InChI=1S/C31H39N7O2/c1-21-8-9-23(33-29(39)27-10-11-28(40-27)30(2,3)4)17-26(21)38-20-25(34-35-38)22-16-24(19-32-18-22)36-12-14-37(15-13-36)31(5,6)7/h8-11,16-20H,12-15H2,1-7H3,(H,33,39)
• InChIKey: IZQHZWRCLXSDSI-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide (CID 53464284) is 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(C(C)(C)C)o2)cc1-n1cc(-c2cncc(N3CCN(C(C)(C)C)CC3)c2)nn1.

What is the InChIKey of 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?

The InChIKey is IZQHZWRCLXSDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-8-9-23(33-29(39)27-10-11-28(40-27)30(2,3)4)17-26(21)38-20-25(34-35-38)22-16-24(19-32-18-22)36-12-14-37(15-13-36)31(5,6)7/h8-11,16-20H,12-15H2,1-7H3,(H,33,39).

What are the key properties of 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide?

5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[4-[5-(4-tert-butylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-4-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 53464284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).