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

C20H22F3N5O2S — CID 134387459

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387459) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol
• PubChem CID: 134387459
• Molecular Formula: C20H22F3N5O2S
• Molecular Weight: 453.49 g/mol
• Exact Mass: 453.14
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol
• SMILES: Cn1ncc(NC(O)c2csc(-c3cc(F)ccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C20H22F3N5O2S/c1-28-18(17-5-4-14(24)13(23)8-30-17)15(7-25-28)26-19(29)16-9-31-20(27-16)11-6-10(21)2-3-12(11)22/h2-3,6-7,9,13-14,17,19,26,29H,4-5,8,24H2,1H3/t13-,14-,17+,19?/m1/s1
• InChIKey: OSZHGMNDQBTORZ-LPECYBQPSA-N
• XLogP: 3.44
• TPSA: 98.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.49
LogP ≤ 5	3.44
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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol (CID 134387459) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3cc(F)ccc3F)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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol?

The InChIKey is OSZHGMNDQBTORZ-LPECYBQPSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-28-18(17-5-4-14(24)13(23)8-30-17)15(7-25-28)26-19(29)16-9-31-20(27-16)11-6-10(21)2-3-12(11)22/h2-3,6-7,9,13-14,17,19,26,29H,4-5,8,24H2,1H3/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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol?

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 453.49 g/mol, XLogP of 3.44, 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-(2,5-difluorophenyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).