(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C28H38FN3O3 — CID 99731704

About (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 99731704) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 99731704
• Molecular Formula: C28H38FN3O3
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.29
• IUPAC Name: (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C
• InChI: InChI=1S/C28H38FN3O3/c1-7-20(2)31(17-24(33)19-34-28(4,5)6)18-26-21(3)30-32(23-11-9-8-10-12-23)27(26)35-25-15-13-22(29)14-16-25/h8-16,20,24,33H,7,17-19H2,1-6H3/t20-,24+/m0/s1
• InChIKey: NHZSDIKWFHMHAA-GBXCKJPGSA-N
• XLogP: 5.89
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 99731704) is (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@@H](O)COC(C)(C)C.

What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

The InChIKey is NHZSDIKWFHMHAA-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-7-20(2)31(17-24(33)19-34-28(4,5)6)18-26-21(3)30-32(23-11-9-8-10-12-23)27(26)35-25-15-13-22(29)14-16-25/h8-16,20,24,33H,7,17-19H2,1-6H3/t20-,24+/m0/s1.

What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?

(2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 483.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(2S)-butan-2-yl]-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 99731704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).