3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

C32H33F3N6O5S — CID 175430553

About 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide

3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 175430553) has the molecular formula C32H33F3N6O5S and a molecular weight of 670.71 g/mol. Its IUPAC name is 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 175430553
• Molecular Formula: C32H33F3N6O5S
• Molecular Weight: 670.71 g/mol
• Exact Mass: 670.22
• IUPAC Name: 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide
• SMILES: NC(=O)c1c(Nc2cc(C34CC5CC(CC(C5)C3)C4)on2)n[nH]c1-c1ccc(NS(=O)(=O)C(F)F)c(OCCc2ccc(F)cc2)c1
• InChI: InChI=1S/C32H33F3N6O5S/c33-22-4-1-17(2-5-22)7-8-45-24-12-21(3-6-23(24)41-47(43,44)31(34)35)28-27(29(36)42)30(39-38-28)37-26-13-25(46-40-26)32-14-18-9-19(15-32)11-20(10-18)16-32/h1-6,12-13,18-20,31,41H,7-11,14-16H2,(H2,36,42)(H2,37,38,39,40)
• InChIKey: DFJVWZCGTXDNHC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 165.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.71
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide (CID 175430553) is 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is NC(=O)c1c(Nc2cc(C34CC5CC(CC(C5)C3)C4)on2)n[nH]c1-c1ccc(NS(=O)(=O)C(F)F)c(OCCc2ccc(F)cc2)c1.

What is the InChIKey of 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

The InChIKey is DFJVWZCGTXDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O5S/c33-22-4-1-17(2-5-22)7-8-45-24-12-21(3-6-23(24)41-47(43,44)31(34)35)28-27(29(36)42)30(39-38-28)37-26-13-25(46-40-26)32-14-18-9-19(15-32)11-20(10-18)16-32/h1-6,12-13,18-20,31,41H,7-11,14-16H2,(H2,36,42)(H2,37,38,39,40).

What are the key properties of 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide?

3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 670.71 g/mol, XLogP of 6.10, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(1-adamantyl)-1,2-oxazol-3-yl]amino]-5-[4-(difluoromethylsulfonylamino)-3-[2-(4-fluorophenyl)ethoxy]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 175430553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).