(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol

C27H35FN4O4 — CID 93230666

IUPAC(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1
InChIInChI=1S/C27H35FN4O4/c1-21-26(20-31(11-14-34-2)19-24(33)18-30-12-15-35-16-13-30)27(36-25-10-6-7-22(28)17-25)32(29-21)23-8-4-3-5-9-23/h3-10,17,24,33H,11-16,18-20H2,1-2H3/t24-/m0/s1
InChIKeySYBXBCHTSFFBLM-DEOSSOPVSA-N
MW498.60 g/mol
LogP3.25
Rot. Bonds12

About (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol

(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 93230666) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol
PubChem CID93230666
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1
InChIInChI=1S/C27H35FN4O4/c1-21-26(20-31(11-14-34-2)19-24(33)18-30-12-15-35-16-13-30)27(36-25-10-6-7-22(28)17-25)32(29-21)23-8-4-3-5-9-23/h3-10,17,24,33H,11-16,18-20H2,1-2H3/t24-/m0/s1
InChIKeySYBXBCHTSFFBLM-DEOSSOPVSA-N
XLogP3.25
TPSA72.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93230644
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93230649
(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230659
(2R)-1-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93218014
1-[2-methoxyethyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46026306
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93220096
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46032025
(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218362
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol (CID 93230666) is (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)C[C@@H](O)CN1CCOCC1.
What is the InChIKey of (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is SYBXBCHTSFFBLM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-21-26(20-31(11-14-34-2)19-24(33)18-30-12-15-35-16-13-30)27(36-25-10-6-7-22(28)17-25)32(29-21)23-8-4-3-5-9-23/h3-10,17,24,33H,11-16,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol?
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 498.60 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 93230666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).