(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide

C24H27F2N5O5S — CID 171442869

About (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide

(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide (PubChem CID 171442869) has the molecular formula C24H27F2N5O5S and a molecular weight of 535.57 g/mol. Its IUPAC name is (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
• PubChem CID: 171442869
• Molecular Formula: C24H27F2N5O5S
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.17
• IUPAC Name: (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide
• SMILES: CC(C)(CO)N1CCOc2cc(NC(=O)[C@@H]3CCN3S(=O)(=O)c3cc(C(F)F)cc4cn[nH]c34)ccc21
• InChI: InChI=1S/C24H27F2N5O5S/c1-24(2,13-32)30-7-8-36-19-11-16(3-4-17(19)30)28-23(33)18-5-6-31(18)37(34,35)20-10-14(22(25)26)9-15-12-27-29-21(15)20/h3-4,9-12,18,22,32H,5-8,13H2,1-2H3,(H,27,29)(H,28,33)/t18-/m0/s1
• InChIKey: SYCDNKFYDGWBTH-SFHVURJKSA-N
• XLogP: 2.87
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?

The IUPAC name of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide (CID 171442869) is (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide is CC(C)(CO)N1CCOc2cc(NC(=O)[C@@H]3CCN3S(=O)(=O)c3cc(C(F)F)cc4cn[nH]c34)ccc21.

What is the InChIKey of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?

The InChIKey is SYCDNKFYDGWBTH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27F2N5O5S/c1-24(2,13-32)30-7-8-36-19-11-16(3-4-17(19)30)28-23(33)18-5-6-31(18)37(34,35)20-10-14(22(25)26)9-15-12-27-29-21(15)20/h3-4,9-12,18,22,32H,5-8,13H2,1-2H3,(H,27,29)(H,28,33)/t18-/m0/s1.

What are the key properties of (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide?

(2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]-N-[4-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzoxazin-7-yl]azetidine-2-carboxamide is sourced from PubChem (CID 171442869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).