[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate

C28H36FN3O4 — CID 93219440

IUPAC[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C28H36FN3O4/c1-5-11-26(34)35-19-22(33)17-32(16-20(2)3)18-23-27(21-12-7-6-8-13-21)30-31(4)28(23)36-25-15-10-9-14-24(25)29/h6-10,12-15,20,22,33H,5,11,16-19H2,1-4H3/t22-/m0/s1
InChIKeyFMLPEXYCOQGXQV-QFIPXVFZSA-N
MW497.61 g/mol
LogP5.18
Rot. Bonds13

About [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate

[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate (PubChem CID 93219440) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
PubChem CID93219440
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C28H36FN3O4/c1-5-11-26(34)35-19-22(33)17-32(16-20(2)3)18-23-27(21-12-7-6-8-13-21)30-31(4)28(23)36-25-15-10-9-14-24(25)29/h6-10,12-15,20,22,33H,5,11,16-19H2,1-4H3/t22-/m0/s1
InChIKeyFMLPEXYCOQGXQV-QFIPXVFZSA-N
XLogP5.18
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 93219515
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444
(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
CID 93219811
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843224
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069148
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93219503
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 93224182

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate (CID 93219440) is [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate is CCCC(=O)OC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C.
What is the InChIKey of [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate?
The InChIKey is FMLPEXYCOQGXQV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-5-11-26(34)35-19-22(33)17-32(16-20(2)3)18-23-27(21-12-7-6-8-13-21)30-31(4)28(23)36-25-15-10-9-14-24(25)29/h6-10,12-15,20,22,33H,5,11,16-19H2,1-4H3/t22-/m0/s1.
What are the key properties of [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate?
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate has a molecular weight of 497.61 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 93219440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).