(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C25H29F3N6O6S — CID 118181127

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118181127) has the molecular formula C25H29F3N6O6S and a molecular weight of 598.60 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 118181127
• Molecular Formula: C25H29F3N6O6S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.18
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CCn1cc(S(=O)(=O)N2C[C@H](CNC(=O)[C@@H]3C[C@@H]3C#N)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(C)n1
• InChI: InChI=1S/C25H29F3N6O6S/c1-5-33-13-21(14(2)32-33)41(37,38)34-12-17(11-30-22(35)18-8-15(18)10-29)39-20-7-6-16(9-19(20)34)31-23(36)40-24(3,4)25(26,27)28/h6-7,9,13,15,17-18H,5,8,11-12H2,1-4H3,(H,30,35)(H,31,36)/t15-,17+,18-/m1/s1
• InChIKey: MMIHCBBJZGXKNE-BPQIPLTHSA-N
• XLogP: 3.33
• TPSA: 155.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118181127) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CCn1cc(S(=O)(=O)N2C[C@H](CNC(=O)[C@@H]3C[C@@H]3C#N)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c(C)n1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is MMIHCBBJZGXKNE-BPQIPLTHSA-N. The full InChI is InChI=1S/C25H29F3N6O6S/c1-5-33-13-21(14(2)32-33)41(37,38)34-12-17(11-30-22(35)18-8-15(18)10-29)39-20-7-6-16(9-19(20)34)31-23(36)40-24(3,4)25(26,27)28/h6-7,9,13,15,17-18H,5,8,11-12H2,1-4H3,(H,30,35)(H,31,36)/t15-,17+,18-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 598.60 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[[(1R,2S)-2-cyanocyclopropanecarbonyl]amino]methyl]-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118181127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).