[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol

C19H22F2N6O2S — CID 134387458

About [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387458) has the molecular formula C19H22F2N6O2S and a molecular weight of 436.49 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

• Compound Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387458
• Molecular Formula: C19H22F2N6O2S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.15
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol
• SMILES: Cn1ncc(NC(O)c2csc(-c3ccncc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C19H22F2N6O2S/c1-27-17(16-3-2-13(22)12(21)8-29-16)14(7-24-27)25-18(28)15-9-30-19(26-15)10-4-5-23-6-11(10)20/h4-7,9,12-13,16,18,25,28H,2-3,8,22H2,1H3/t12-,13-,16+,18?/m1/s1
• InChIKey: AZWYWQDFVHVNRV-LBRJLKRDSA-N
• XLogP: 2.70
• TPSA: 111.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol?

The IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol (CID 134387458) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol.

What is the SMILES notation for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol?

The canonical SMILES for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3ccncc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

What is the InChIKey of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol?

The InChIKey is AZWYWQDFVHVNRV-LBRJLKRDSA-N. The full InChI is InChI=1S/C19H22F2N6O2S/c1-27-17(16-3-2-13(22)12(21)8-29-16)14(7-24-27)25-18(28)15-9-30-19(26-15)10-4-5-23-6-11(10)20/h4-7,9,12-13,16,18,25,28H,2-3,8,22H2,1H3/t12-,13-,16+,18?/m1/s1.

What are the key properties of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol?

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 436.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(3-fluoro-4-pyridinyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).