(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H30F3N5O8S2 — CID 122615866

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 122615866) has the molecular formula C24H30F3N5O8S2 and a molecular weight of 637.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 122615866
• Molecular Formula: C24H30F3N5O8S2
• Molecular Weight: 637.66 g/mol
• Exact Mass: 637.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: COc1nn2c(c1S(=O)(=O)N1CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc31)CCC2
• InChI: InChI=1S/C24H30F3N5O8S2/c1-23(2,24(25,26)27)40-22(33)29-14-6-9-19-18(11-14)32(13-15(39-19)12-28-41(34,35)16-7-8-16)42(36,37)20-17-5-4-10-31(17)30-21(20)38-3/h6,9,11,15-16,28H,4-5,7-8,10,12-13H2,1-3H3,(H,29,33)
• InChIKey: PDUPMDASCFHUTH-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 158.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 122615866) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-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-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COc1nn2c(c1S(=O)(=O)N1CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc31)CCC2.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is PDUPMDASCFHUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O8S2/c1-23(2,24(25,26)27)40-22(33)29-14-6-9-19-18(11-14)32(13-15(39-19)12-28-41(34,35)16-7-8-16)42(36,37)20-17-5-4-10-31(17)30-21(20)38-3/h6,9,11,15-16,28H,4-5,7-8,10,12-13H2,1-3H3,(H,29,33).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 637.66 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(cyclopropylsulfonylamino)methyl]-4-[(2-methoxy-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 122615866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).