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

C22H23ClF3N5O2 — CID 134387527

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol (PubChem CID 134387527) has the molecular formula C22H23ClF3N5O2 and a molecular weight of 481.91 g/mol. Its IUPAC name is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol
• PubChem CID: 134387527
• Molecular Formula: C22H23ClF3N5O2
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.15
• IUPAC Name: [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol
• SMILES: Cn1ncc(NC(O)c2ccc(F)c(-c3cccc(F)c3Cl)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C22H23ClF3N5O2/c1-31-21(18-8-6-15(27)14(26)10-33-18)17(9-28-31)30-22(32)16-7-5-13(25)20(29-16)11-3-2-4-12(24)19(11)23/h2-5,7,9,14-15,18,22,30,32H,6,8,10,27H2,1H3/t14-,15-,18+,22?/m1/s1
• InChIKey: QPVWFTZWXOXXHK-HVEUVCLSSA-N
• XLogP: 4.03
• TPSA: 98.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol?

The IUPAC name of [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol (CID 134387527) is [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol.

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

The canonical SMILES for [[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol is Cn1ncc(NC(O)c2ccc(F)c(-c3cccc(F)c3Cl)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]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol?

The InChIKey is QPVWFTZWXOXXHK-HVEUVCLSSA-N. The full InChI is InChI=1S/C22H23ClF3N5O2/c1-31-21(18-8-6-15(27)14(26)10-33-18)17(9-28-31)30-22(32)16-7-5-13(25)20(29-16)11-3-2-4-12(24)19(11)23/h2-5,7,9,14-15,18,22,30,32H,6,8,10,27H2,1H3/t14-,15-,18+,22?/m1/s1.

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

[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol has a molecular weight of 481.91 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-[6-(2-chloro-3-fluorophenyl)-5-fluoro-2-pyridinyl]methanol is sourced from PubChem (CID 134387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).