5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C21H22F4N6O3S — CID 86713921

About 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 86713921) has the molecular formula C21H22F4N6O3S and a molecular weight of 514.51 g/mol. Its IUPAC name is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 86713921
• Molecular Formula: C21H22F4N6O3S
• Molecular Weight: 514.51 g/mol
• Exact Mass: 514.14
• IUPAC Name: 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3ccccc3OC(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
• InChI: InChI=1S/C21H22F4N6O3S/c1-31-17(15-7-6-12(26)11(22)9-33-15)13(8-28-31)29-19(32)16-18(27)35-20(30-16)10-4-2-3-5-14(10)34-21(23,24)25/h2-5,8,11-12,15H,6-7,9,26-27H2,1H3,(H,29,32)/t11-,12+,15-/m0/s1
• InChIKey: VNGONKQOHVSHOB-ZOWXZIJZSA-N
• XLogP: 3.79
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 86713921) is 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3ccccc3OC(F)(F)F)sc2N)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1.

What is the InChIKey of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is VNGONKQOHVSHOB-ZOWXZIJZSA-N. The full InChI is InChI=1S/C21H22F4N6O3S/c1-31-17(15-7-6-12(26)11(22)9-33-15)13(8-28-31)29-19(32)16-18(27)35-20(30-16)10-4-2-3-5-14(10)34-21(23,24)25/h2-5,8,11-12,15H,6-7,9,26-27H2,1H3,(H,29,32)/t11-,12+,15-/m0/s1.

What are the key properties of 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 514.51 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).