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

C21H26F2N6O2S — CID 134387457

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

[5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol (PubChem CID 134387457) has the molecular formula C21H26F2N6O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol.

Molecular Properties

• Compound Name: [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol
• PubChem CID: 134387457
• Molecular Formula: C21H26F2N6O2S
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.18
• IUPAC Name: [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol
• SMILES: Cc1ccc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)c(N)s2)c1
• InChI: InChI=1S/C21H26F2N6O2S/c1-10-3-4-12(22)11(7-10)21-28-17(19(25)32-21)20(30)27-15-8-26-29(2)18(15)16-6-5-14(24)13(23)9-31-16/h3-4,7-8,13-14,16,20,27,30H,5-6,9,24-25H2,1-2H3/t13-,14-,16+,20?/m1/s1
• InChIKey: MNQYXVRPLZEJJN-QVGCBKJGSA-N
• XLogP: 3.19
• TPSA: 124.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
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-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol?

The IUPAC name of [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol (CID 134387457) is [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol.

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

The canonical SMILES for [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol is Cc1ccc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)c(N)s2)c1.

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

The InChIKey is MNQYXVRPLZEJJN-QVGCBKJGSA-N. The full InChI is InChI=1S/C21H26F2N6O2S/c1-10-3-4-12(22)11(7-10)21-28-17(19(25)32-21)20(30)27-15-8-26-29(2)18(15)16-6-5-14(24)13(23)9-31-16/h3-4,7-8,13-14,16,20,27,30H,5-6,9,24-25H2,1-2H3/t13-,14-,16+,20?/m1/s1.

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

[5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol has a molecular weight of 464.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-2-(2-fluoro-5-methylphenyl)-1,3-thiazol-4-yl]-[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]methanol is sourced from PubChem (CID 134387457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).