2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one

C35H41N7O4 — CID 153112854

About 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (PubChem CID 153112854) has the molecular formula C35H41N7O4 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 153112854
• Molecular Formula: C35H41N7O4
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.32
• IUPAC Name: 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cccn5)(c5ccc(C)cc5)O4)cc3)cc2)c1=O
• InChI: InChI=1S/C35H41N7O4/c1-4-27(3)42-34(43)41(25-39-42)31-14-10-29(11-15-31)36-19-20-37-30-12-16-32(17-13-30)44-22-33-23-45-35(46-33,24-40-21-5-18-38-40)28-8-6-26(2)7-9-28/h5-18,21,25,27,33,36-37H,4,19-20,22-24H2,1-3H3/t27?,33-,35-/m1/s1
• InChIKey: VTGSRZMNTGVRHX-ZZXAUAAYSA-N
• XLogP: 5.38
• TPSA: 109.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one (CID 153112854) is 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(NCCNc3ccc(OC[C@@H]4CO[C@@](Cn5cccn5)(c5ccc(C)cc5)O4)cc3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

The InChIKey is VTGSRZMNTGVRHX-ZZXAUAAYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-4-27(3)42-34(43)41(25-39-42)31-14-10-29(11-15-31)36-19-20-37-30-12-16-32(17-13-30)44-22-33-23-45-35(46-33,24-40-21-5-18-38-40)28-8-6-26(2)7-9-28/h5-18,21,25,27,33,36-37H,4,19-20,22-24H2,1-3H3/t27?,33-,35-/m1/s1.

What are the key properties of 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one has a molecular weight of 623.76 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[2-[4-[[(2S,4R)-2-(4-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]anilino]ethylamino]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 153112854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).