tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C28H30F3N5O6S — CID 118187253

About tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187253) has the molecular formula C28H30F3N5O6S and a molecular weight of 621.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118187253
• Molecular Formula: C28H30F3N5O6S
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.19
• IUPAC Name: tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: Cn1ncc2c1CN(C(=O)C[C@H]1CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O1)C2
• InChI: InChI=1S/C28H30F3N5O6S/c1-27(2,3)42-26(38)33-19-8-9-24-22(11-19)36(43(39,40)21-7-5-6-18(10-21)28(29,30)31)15-20(41-24)12-25(37)35-14-17-13-32-34(4)23(17)16-35/h5-11,13,20H,12,14-16H2,1-4H3,(H,33,38)/t20-/m0/s1
• InChIKey: FMDDQOKGTZCOAA-FQEVSTJZSA-N
• XLogP: 4.67
• TPSA: 123.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187253) is tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cn1ncc2c1CN(C(=O)C[C@H]1CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O1)C2.

What is the InChIKey of tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is FMDDQOKGTZCOAA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30F3N5O6S/c1-27(2,3)42-26(38)33-19-8-9-24-22(11-19)36(43(39,40)21-7-5-6-18(10-21)28(29,30)31)15-20(41-24)12-25(37)35-14-17-13-32-34(4)23(17)16-35/h5-11,13,20H,12,14-16H2,1-4H3,(H,33,38)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 621.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).