tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate

C28H29F2N5O5S — CID 167438334

About tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate

tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate (PubChem CID 167438334) has the molecular formula C28H29F2N5O5S and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate
• PubChem CID: 167438334
• Molecular Formula: C28H29F2N5O5S
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.19
• IUPAC Name: tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(NC(=O)OC(C)(C)C)c(-c3cc(-c4c(F)cc(CN)cc4F)no3)n2)cc1
• InChI: InChI=1S/C28H29F2N5O5S/c1-15(2)41(37,38)18-8-6-17(7-9-18)22-14-32-26(34-27(36)39-28(3,4)5)25(33-22)23-12-21(35-40-23)24-19(29)10-16(13-31)11-20(24)30/h6-12,14-15H,13,31H2,1-5H3,(H,32,34,36)
• InChIKey: QHIUQJKLSPDTLS-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 150.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate (CID 167438334) is tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate is CC(C)S(=O)(=O)c1ccc(-c2cnc(NC(=O)OC(C)(C)C)c(-c3cc(-c4c(F)cc(CN)cc4F)no3)n2)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate?

The InChIKey is QHIUQJKLSPDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O5S/c1-15(2)41(37,38)18-8-6-17(7-9-18)22-14-32-26(34-27(36)39-28(3,4)5)25(33-22)23-12-21(35-40-23)24-19(29)10-16(13-31)11-20(24)30/h6-12,14-15H,13,31H2,1-5H3,(H,32,34,36).

What are the key properties of tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate?

tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate has a molecular weight of 585.63 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(aminomethyl)-2,6-difluorophenyl]-1,2-oxazol-5-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 167438334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).