(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide

C25H37FN4O4S — CID 174019540

About (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide

(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide (PubChem CID 174019540) has the molecular formula C25H37FN4O4S and a molecular weight of 508.66 g/mol. Its IUPAC name is (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
• PubChem CID: 174019540
• Molecular Formula: C25H37FN4O4S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.25
• IUPAC Name: (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide
• SMILES: CC(C)/N=C1\C[C@H](C(=O)NC2(C)CCS(=O)(=O)CC2)CCC1=C(N)c1cc(OC(C)C)ncc1F
• InChI: InChI=1S/C25H37FN4O4S/c1-15(2)29-21-12-17(24(31)30-25(5)8-10-35(32,33)11-9-25)6-7-18(21)23(27)19-13-22(34-16(3)4)28-14-20(19)26/h13-17H,6-12,27H2,1-5H3,(H,30,31)/b23-18?,29-21+/t17-/m1/s1
• InChIKey: LATLELBDUSWYSG-KYOZXSQFSA-N
• XLogP: 3.41
• TPSA: 123.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?

The IUPAC name of (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide (CID 174019540) is (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide.

What is the SMILES notation for (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?

The canonical SMILES for (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide is CC(C)/N=C1\C[C@H](C(=O)NC2(C)CCS(=O)(=O)CC2)CCC1=C(N)c1cc(OC(C)C)ncc1F.

What is the InChIKey of (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?

The InChIKey is LATLELBDUSWYSG-KYOZXSQFSA-N. The full InChI is InChI=1S/C25H37FN4O4S/c1-15(2)29-21-12-17(24(31)30-25(5)8-10-35(32,33)11-9-25)6-7-18(21)23(27)19-13-22(34-16(3)4)28-14-20(19)26/h13-17H,6-12,27H2,1-5H3,(H,30,31)/b23-18?,29-21+/t17-/m1/s1.

What are the key properties of (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide?

(1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide has a molecular weight of 508.66 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[amino-(5-fluoro-2-propan-2-yloxy-4-pyridinyl)methylidene]-N-(4-methyl-1,1-dioxothian-4-yl)-3-propan-2-yliminocyclohexane-1-carboxamide is sourced from PubChem (CID 174019540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).