tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H38FN5O7S — CID 175862429

About tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 175862429) has the molecular formula C33H38FN5O7S and a molecular weight of 667.76 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 175862429
• Molecular Formula: C33H38FN5O7S
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.25
• IUPAC Name: tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(-c4ccc(CN)c(F)c4)no3)n2)cc1
• InChI: InChI=1S/C33H38FN5O7S/c1-19(2)47(42,43)23-13-11-20(12-14-23)26-18-36-29(39(30(40)44-32(3,4)5)31(41)45-33(6,7)8)28(37-26)27-16-25(38-46-27)21-9-10-22(17-35)24(34)15-21/h9-16,18-19H,17,35H2,1-8H3
• InChIKey: JOAWQLMKBKCNME-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 167.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 175862429) is tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(-c3cc(-c4ccc(CN)c(F)c4)no3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is JOAWQLMKBKCNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5O7S/c1-19(2)47(42,43)23-13-11-20(12-14-23)26-18-36-29(39(30(40)44-32(3,4)5)31(41)45-33(6,7)8)28(37-26)27-16-25(38-46-27)21-9-10-22(17-35)24(34)15-21/h9-16,18-19H,17,35H2,1-8H3.

What are the key properties of tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 667.76 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(aminomethyl)-3-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 175862429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).