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

C21H24F3N5O2S — CID 134387538

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387538) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluoro-3-methylphenyl)-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-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387538
• Molecular Formula: C21H24F3N5O2S
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.16
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol
• SMILES: Cc1ccc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F
• InChI: InChI=1S/C21H24F3N5O2S/c1-10-3-4-11(22)17(18(10)24)21-28-15(9-32-21)20(30)27-14-7-26-29(2)19(14)16-6-5-13(25)12(23)8-31-16/h3-4,7,9,12-13,16,20,27,30H,5-6,8,25H2,1-2H3/t12-,13-,16+,20?/m1/s1
• InChIKey: YJYPNDMZMFTRMX-ZMWUTNOQSA-N
• XLogP: 3.75
• TPSA: 98.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(2,6-difluoro-3-methylphenyl)-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-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol (CID 134387538) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluoro-3-methylphenyl)-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-(2,6-difluoro-3-methylphenyl)-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-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol is Cc1ccc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F.

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

The InChIKey is YJYPNDMZMFTRMX-ZMWUTNOQSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-10-3-4-11(22)17(18(10)24)21-28-15(9-32-21)20(30)27-14-7-26-29(2)19(14)16-6-5-13(25)12(23)8-31-16/h3-4,7,9,12-13,16,20,27,30H,5-6,8,25H2,1-2H3/t12-,13-,16+,20?/m1/s1.

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 467.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2,6-difluoro-3-methylphenyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).