tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C27H33F3N8O5 — CID 155251057

About tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 155251057) has the molecular formula C27H33F3N8O5 and a molecular weight of 606.61 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• PubChem CID: 155251057
• Molecular Formula: C27H33F3N8O5
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.25
• IUPAC Name: tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(C4CN(C(C)(C)C)C4)nc3C(N)=O)co2)ccn1
• InChI: InChI=1S/C27H33F3N8O5/c1-25(2,3)36-10-16(11-36)38-12-17(20(35-38)21(31)39)33-22(40)18-13-42-23(34-18)15-7-8-32-19(9-15)37(14-27(28,29)30)24(41)43-26(4,5)6/h7-9,12-13,16H,10-11,14H2,1-6H3,(H2,31,39)(H,33,40)
• InChIKey: FZBMEGLNVVAVQP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 161.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The IUPAC name of tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 155251057) is tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)c1cc(-c2nc(C(=O)Nc3cn(C4CN(C(C)(C)C)C4)nc3C(N)=O)co2)ccn1.

What is the InChIKey of tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

The InChIKey is FZBMEGLNVVAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O5/c1-25(2,3)36-10-16(11-36)38-12-17(20(35-38)21(31)39)33-22(40)18-13-42-23(34-18)15-7-8-32-19(9-15)37(14-27(28,29)30)24(41)43-26(4,5)6/h7-9,12-13,16H,10-11,14H2,1-6H3,(H2,31,39)(H,33,40).

What are the key properties of tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?

tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 606.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[[1-(1-tert-butylazetidin-3-yl)-3-carbamoylpyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 155251057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).