5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide

C27H31F3N6O3 — CID 164765622

About 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide

5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide (PubChem CID 164765622) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 164765622
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide
• SMILES: CC(C)(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CCC(C(F)(F)F)(CC4)C5)no3)cc2)c(C(N)=O)c1N
• InChI: InChI=1S/C27H31F3N6O3/c1-24(2,3)36-22(31)20(23(32)38)21(34-36)16-6-4-15(5-7-16)12-18(37)33-19-13-17(35-39-19)25-8-10-26(14-25,11-9-25)27(28,29)30/h4-7,13H,8-12,14,31H2,1-3H3,(H2,32,38)(H,33,37)
• InChIKey: KNNKGMGPEWCUBM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 142.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide (CID 164765622) is 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide is CC(C)(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CCC(C(F)(F)F)(CC4)C5)no3)cc2)c(C(N)=O)c1N.

What is the InChIKey of 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is KNNKGMGPEWCUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-24(2,3)36-22(31)20(23(32)38)21(34-36)16-6-4-15(5-7-16)12-18(37)33-19-13-17(35-39-19)25-8-10-26(14-25,11-9-25)27(28,29)30/h4-7,13H,8-12,14,31H2,1-3H3,(H2,32,38)(H,33,37).

What are the key properties of 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide?

5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-tert-butyl-3-[4-[2-oxo-2-[[3-[4-(trifluoromethyl)-1-bicyclo[2.2.1]heptanyl]-1,2-oxazol-5-yl]amino]ethyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 164765622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).