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

C27H34FN3O3 — CID 93230441

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

(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93230441) has the molecular formula C27H34FN3O3 and a molecular weight of 467.59 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• PubChem CID: 93230441
• Molecular Formula: C27H34FN3O3
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.26
• IUPAC Name: (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
• SMILES: Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)COC(C)(C)C)C1CC1
• InChI: InChI=1S/C27H34FN3O3/c1-19-23(17-30(20-14-15-20)16-22(32)18-33-27(2,3)4)26(34-25-13-9-8-12-24(25)28)31(29-19)21-10-6-5-7-11-21/h5-13,20,22,32H,14-18H2,1-4H3/t22-/m0/s1
• InChIKey: OJJVSFJSJZPBNA-QFIPXVFZSA-N
• XLogP: 5.25
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93230441) is (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

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

The canonical SMILES for (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C[C@H](O)COC(C)(C)C)C1CC1.

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

The InChIKey is OJJVSFJSJZPBNA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34FN3O3/c1-19-23(17-30(20-14-15-20)16-22(32)18-33-27(2,3)4)26(34-25-13-9-8-12-24(25)28)31(29-19)21-10-6-5-7-11-21/h5-13,20,22,32H,14-18H2,1-4H3/t22-/m0/s1.

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

(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 467.59 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93230441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).