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

C27H36FN3O3 — CID 93230706

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

(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93230706) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93230706
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COC(C)C
• InChI: InChI=1S/C27H36FN3O3/c1-6-20(4)30(16-24(32)18-33-19(2)3)17-26-21(5)29-31(23-12-8-7-9-13-23)27(26)34-25-14-10-11-22(28)15-25/h7-15,19-20,24,32H,6,16-18H2,1-5H3/t20-,24-/m0/s1
• InChIKey: WXIPNPZQGLYDIU-RDPSFJRHSA-N
• XLogP: 5.50
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93230706) is (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is CC[C@H](C)N(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@H](O)COC(C)C.

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

The InChIKey is WXIPNPZQGLYDIU-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-6-20(4)30(16-24(32)18-33-19(2)3)17-26-21(5)29-31(23-12-8-7-9-13-23)27(26)34-25-14-10-11-22(28)15-25/h7-15,19-20,24,32H,6,16-18H2,1-5H3/t20-,24-/m0/s1.

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

(2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 469.60 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-butan-2-yl]-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93230706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).