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

C31H36FN3O3 — CID 93219419

IUPAC(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C31H36FN3O3/c1-23(2)18-35(19-26(36)22-37-21-24-12-6-4-7-13-24)20-27-30(25-14-8-5-9-15-25)33-34(3)31(27)38-29-17-11-10-16-28(29)32/h4-17,23,26,36H,18-22H2,1-3H3/t26-/m0/s1
InChIKeyXBIAAOTXVYFJPU-SANMLTNESA-N
MW517.65 g/mol
LogP6.05
Rot. Bonds13

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

(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93219419) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID93219419
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C31H36FN3O3/c1-23(2)18-35(19-26(36)22-37-21-24-12-6-4-7-13-24)20-27-30(25-14-8-5-9-15-25)33-34(3)31(27)38-29-17-11-10-16-28(29)32/h4-17,23,26,36H,18-22H2,1-3H3/t26-/m0/s1
InChIKeyXBIAAOTXVYFJPU-SANMLTNESA-N
XLogP6.05
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843224
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
CID 93219785
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
1-butoxy-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028394
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93219503
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180
(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)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol (CID 93219419) is (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol is CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is XBIAAOTXVYFJPU-SANMLTNESA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-23(2)18-35(19-26(36)22-37-21-24-12-6-4-7-13-24)20-27-30(25-14-8-5-9-15-25)33-34(3)31(27)38-29-17-11-10-16-28(29)32/h4-17,23,26,36H,18-22H2,1-3H3/t26-/m0/s1.
What are the key properties of (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 517.65 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93219419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).