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

C21H23F4N5O2S — CID 134387673

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol (PubChem CID 134387673) has the molecular formula C21H23F4N5O2S and a molecular weight of 485.51 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387673
• Molecular Formula: C21H23F4N5O2S
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.15
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol
• SMILES: Cn1ncc(NC(O)c2csc(-c3ccccc3C(F)(F)F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C21H23F4N5O2S/c1-30-18(17-7-6-14(26)13(22)9-32-17)15(8-27-30)28-19(31)16-10-33-20(29-16)11-4-2-3-5-12(11)21(23,24)25/h2-5,8,10,13-14,17,19,28,31H,6-7,9,26H2,1H3/t13-,14-,17+,19?/m1/s1
• InChIKey: UXUVCADITPWXKL-LPECYBQPSA-N
• XLogP: 4.18
• TPSA: 98.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.18
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol (CID 134387673) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3ccccc3C(F)(F)F)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-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol?

The InChIKey is UXUVCADITPWXKL-LPECYBQPSA-N. The full InChI is InChI=1S/C21H23F4N5O2S/c1-30-18(17-7-6-14(26)13(22)9-32-17)15(8-27-30)28-19(31)16-10-33-20(29-16)11-4-2-3-5-12(11)21(23,24)25/h2-5,8,10,13-14,17,19,28,31H,6-7,9,26H2,1H3/t13-,14-,17+,19?/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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol?

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol has a molecular weight of 485.51 g/mol, XLogP of 4.18, 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-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).