(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

C26H33F2N3O3 — CID 99731404

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)[C@@H](C)CC
InChIInChI=1S/C26H33F2N3O3/c1-5-18(3)30(15-22(32)17-33-6-2)16-23-19(4)29-31(21-10-8-7-9-11-21)26(23)34-25-13-12-20(27)14-24(25)28/h7-14,18,22,32H,5-6,15-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyWOBFMMXUQLTEOH-PGRDOPGGSA-N
MW473.56 g/mol
LogP5.25
Rot. Bonds12

About (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (PubChem CID 99731404) has the molecular formula C26H33F2N3O3 and a molecular weight of 473.56 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
PubChem CID99731404
Molecular FormulaC26H33F2N3O3
Molecular Weight473.56 g/mol
Exact Mass473.25
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)[C@@H](C)CC
InChIInChI=1S/C26H33F2N3O3/c1-5-18(3)30(15-22(32)17-33-6-2)16-23-19(4)29-31(21-10-8-7-9-11-21)26(23)34-25-13-12-20(27)14-24(25)28/h7-14,18,22,32H,5-6,15-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyWOBFMMXUQLTEOH-PGRDOPGGSA-N
XLogP5.25
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230911
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(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
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
(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
1-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 46030244
(2S)-1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-(2-methylpropoxy)propan-2-ol
CID 93230934
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 99732052

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol (CID 99731404) is (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)[C@@H](C)CC.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
The InChIKey is WOBFMMXUQLTEOH-PGRDOPGGSA-N. The full InChI is InChI=1S/C26H33F2N3O3/c1-5-18(3)30(15-22(32)17-33-6-2)16-23-19(4)29-31(21-10-8-7-9-11-21)26(23)34-25-13-12-20(27)14-24(25)28/h7-14,18,22,32H,5-6,15-17H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol has a molecular weight of 473.56 g/mol, XLogP of 5.25, 12 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-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 99731404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).