N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide

C41H54N6O5S — CID 18716983

About N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide (PubChem CID 18716983) has the molecular formula C41H54N6O5S and a molecular weight of 742.99 g/mol. Its IUPAC name is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide.

Molecular Properties

• Compound Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide
• PubChem CID: 18716983
• Molecular Formula: C41H54N6O5S
• Molecular Weight: 742.99 g/mol
• Exact Mass: 742.39
• IUPAC Name: N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(Oc3c(C(C)(C)C)[nH]n4nc(-c5ccc(NS(C)(=O)=O)cc5)nc34)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C41H54N6O5S/c1-11-40(6,7)29-18-23-33(32(26-29)41(8,9)12-2)51-25-13-24-42-38(48)28-16-21-31(22-17-28)52-34-35(39(3,4)5)44-47-37(34)43-36(45-47)27-14-19-30(20-15-27)46-53(10,49)50/h14-23,26,44,46H,11-13,24-25H2,1-10H3,(H,42,48)
• InChIKey: HIQGHZNCSKZUFO-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 139.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.99
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The IUPAC name of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide (CID 18716983) is N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide.

What is the SMILES notation for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The canonical SMILES for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(Oc3c(C(C)(C)C)[nH]n4nc(-c5ccc(NS(C)(=O)=O)cc5)nc34)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

The InChIKey is HIQGHZNCSKZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N6O5S/c1-11-40(6,7)29-18-23-33(32(26-29)41(8,9)12-2)51-25-13-24-42-38(48)28-16-21-31(22-17-28)52-34-35(39(3,4)5)44-47-37(34)43-36(45-47)27-14-19-30(20-15-27)46-53(10,49)50/h14-23,26,44,46H,11-13,24-25H2,1-10H3,(H,42,48).

What are the key properties of N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide?

N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide has a molecular weight of 742.99 g/mol, XLogP of 8.76, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide is sourced from PubChem (CID 18716983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).