(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C27H35F2N3O4 — CID 93218111

IUPAC(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C27H35F2N3O4/c1-19-23(17-31(13-14-34-5)16-22(33)18-35-27(2,3)4)26(32(30-19)21-9-7-6-8-10-21)36-25-12-11-20(28)15-24(25)29/h6-12,15,22,33H,13-14,16-18H2,1-5H3/t22-/m1/s1
InChIKeyLDGKNWBGDYZPNM-JOCHJYFZSA-N
MW503.59 g/mol
LogP4.88
Rot. Bonds12

About (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93218111) has the molecular formula C27H35F2N3O4 and a molecular weight of 503.59 g/mol. Its IUPAC name is (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID93218111
Molecular FormulaC27H35F2N3O4
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Name(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H](O)COC(C)(C)C
InChIInChI=1S/C27H35F2N3O4/c1-19-23(17-31(13-14-34-5)16-22(33)18-35-27(2,3)4)26(32(30-19)21-9-7-6-8-10-21)36-25-12-11-20(28)15-24(25)29/h6-12,15,22,33H,13-14,16-18H2,1-5H3/t22-/m1/s1
InChIKeyLDGKNWBGDYZPNM-JOCHJYFZSA-N
XLogP4.88
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93218116
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]butan-2-ol
CID 46025784
2-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-1-phenylethanol
CID 42843139
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230644
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93230649
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93217890
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218315
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217907

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93218111) is (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F)C[C@@H](O)COC(C)(C)C.
What is the InChIKey of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is LDGKNWBGDYZPNM-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H35F2N3O4/c1-19-23(17-31(13-14-34-5)16-22(33)18-35-27(2,3)4)26(32(30-19)21-9-7-6-8-10-21)36-25-12-11-20(28)15-24(25)29/h6-12,15,22,33H,13-14,16-18H2,1-5H3/t22-/m1/s1.
What are the key properties of (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 503.59 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93218111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).