3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide

C34H40N6O2S — CID 68822330

About 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 68822330) has the molecular formula C34H40N6O2S and a molecular weight of 596.80 g/mol. Its IUPAC name is 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 68822330
• Molecular Formula: C34H40N6O2S
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.29
• IUPAC Name: 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4C(=O)Nc3ccsc3)cc2)cc1
• InChI: InChI=1S/C34H40N6O2S/c1-22-5-11-27(12-6-22)40-31(20-30(38-40)34(2,3)4)37-32(41)35-25-9-7-23(8-10-25)17-24-18-28-13-14-29(19-24)39(28)33(42)36-26-15-16-43-21-26/h5-12,15-16,20-21,24,28-29H,13-14,17-19H2,1-4H3,(H,36,42)(H2,35,37,41)
• InChIKey: UAJLFFLRPVTGSQ-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 91.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 68822330) is 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CC4CCC(C3)N4C(=O)Nc3ccsc3)cc2)cc1.

What is the InChIKey of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is UAJLFFLRPVTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2S/c1-22-5-11-27(12-6-22)40-31(20-30(38-40)34(2,3)4)37-32(41)35-25-9-7-23(8-10-25)17-24-18-28-13-14-29(19-24)39(28)33(42)36-26-15-16-43-21-26/h5-12,15-16,20-21,24,28-29H,13-14,17-19H2,1-4H3,(H,36,42)(H2,35,37,41).

What are the key properties of 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide?

3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 596.80 g/mol, XLogP of 8.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-thiophen-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 68822330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).