(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

C22H25F5N4O7S — CID 118192080

IUPAC(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](C[C@@H](C)C(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
InChIInChI=1S/C22H25F5N4O7S/c1-11(18(32)33)7-14-9-31(39(35,36)17-10-30(19(23)24)29-12(17)2)15-8-13(5-6-16(15)37-14)28-20(34)38-21(3,4)22(25,26)27/h5-6,8,10-11,14,19H,7,9H2,1-4H3,(H,28,34)(H,32,33)/t11-,14+/m1/s1
InChIKeyBDBXNPROJSYJBB-RISCZKNCSA-N
MW584.52 g/mol
LogP4.54
Rot. Bonds8

About (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid

(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (PubChem CID 118192080) has the molecular formula C22H25F5N4O7S and a molecular weight of 584.52 g/mol. Its IUPAC name is (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
PubChem CID118192080
Molecular FormulaC22H25F5N4O7S
Molecular Weight584.52 g/mol
Exact Mass584.14
IUPAC Name(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](C[C@@H](C)C(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
InChIInChI=1S/C22H25F5N4O7S/c1-11(18(32)33)7-14-9-31(39(35,36)17-10-30(19(23)24)29-12(17)2)15-8-13(5-6-16(15)37-14)28-20(34)38-21(3,4)22(25,26)27/h5-6,8,10-11,14,19H,7,9H2,1-4H3,(H,28,34)(H,32,33)/t11-,14+/m1/s1
InChIKeyBDBXNPROJSYJBB-RISCZKNCSA-N
XLogP4.54
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid (CID 118192080) is (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is Cc1nn(C(F)F)cc1S(=O)(=O)N1C[C@H](C[C@@H](C)C(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21.
What is the InChIKey of (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
The InChIKey is BDBXNPROJSYJBB-RISCZKNCSA-N. The full InChI is InChI=1S/C22H25F5N4O7S/c1-11(18(32)33)7-14-9-31(39(35,36)17-10-30(19(23)24)29-12(17)2)15-8-13(5-6-16(15)37-14)28-20(34)38-21(3,4)22(25,26)27/h5-6,8,10-11,14,19H,7,9H2,1-4H3,(H,28,34)(H,32,33)/t11-,14+/m1/s1.
What are the key properties of (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid?
(2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid has a molecular weight of 584.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2S)-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118192080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).