(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

C23H23FN4O4S2 — CID 158776974

About (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one

(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 158776974) has the molecular formula C23H23FN4O4S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

• Compound Name: (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
• PubChem CID: 158776974
• Molecular Formula: C23H23FN4O4S2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.11
• IUPAC Name: (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one
• SMILES: [C-]#[N+]c1cc(S(=O)(=O)C2CC2)c2cnn([C@H](CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1
• InChI: InChI=1S/C23H23FN4O4S2/c1-25-15-9-18-17(21(10-15)34(30,31)16-2-3-16)12-27-28(18)19(8-14-4-6-32-7-5-14)20(29)11-23-26-13-22(24)33-23/h9-10,12-14,16,19H,2-8,11H2/t19-/m1/s1
• InChIKey: IQOXTOOBZKSCAB-LJQANCHMSA-N
• XLogP: 4.29
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?

The IUPAC name of (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one (CID 158776974) is (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one.

What is the SMILES notation for (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?

The canonical SMILES for (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is [C-]#[N+]c1cc(S(=O)(=O)C2CC2)c2cnn([C@H](CC3CCOCC3)C(=O)Cc3ncc(F)s3)c2c1.

What is the InChIKey of (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?

The InChIKey is IQOXTOOBZKSCAB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23FN4O4S2/c1-25-15-9-18-17(21(10-15)34(30,31)16-2-3-16)12-27-28(18)19(8-14-4-6-32-7-5-14)20(29)11-23-26-13-22(24)33-23/h9-10,12-14,16,19H,2-8,11H2/t19-/m1/s1.

What are the key properties of (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one?

(3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 502.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-cyclopropylsulfonyl-6-isocyanoindazol-1-yl)-1-(5-fluoro-1,3-thiazol-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 158776974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).