(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine

C23H27F2N5O2 — CID 124947170

IUPAC(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
SMILESCCc1ncc(CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)n(C)n3)C2)cn1
InChIInChI=1S/C23H27F2N5O2/c1-3-23-26-12-16(13-27-23)14-30-7-9-32-22(15-30)21-10-17(29(2)28-21)6-8-31-18-4-5-19(24)20(25)11-18/h4-5,10-13,22H,3,6-9,14-15H2,1-2H3/t22-/m0/s1
InChIKeyCDXHLSQTJFDSPA-QFIPXVFZSA-N
MW443.50 g/mol
LogP3.25
Rot. Bonds8

About (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine

(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine (PubChem CID 124947170) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
PubChem CID124947170
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
SMILESCCc1ncc(CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)n(C)n3)C2)cn1
InChIInChI=1S/C23H27F2N5O2/c1-3-23-26-12-16(13-27-23)14-30-7-9-32-22(15-30)21-10-17(29(2)28-21)6-8-31-18-4-5-19(24)20(25)11-18/h4-5,10-13,22H,3,6-9,14-15H2,1-2H3/t22-/m0/s1
InChIKeyCDXHLSQTJFDSPA-QFIPXVFZSA-N
XLogP3.25
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine
CID 127248609
(2R)-4-[(2-ethylpyrimidin-5-yl)methyl]-2-[5-[2-(3-methoxyphenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine
CID 124986280
(2S)-2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-(1H-imidazol-2-ylmethyl)morpholine
CID 125001302
(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-[5-[2-(2-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholine
CID 124997779
N-[2-[(2R)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-2-oxoethyl]acetamide
CID 124978380
2-[5-[2-(3-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-(quinolin-6-ylmethyl)morpholine
CID 127248576
(2R)-2-[1-methyl-5-[2-[3-(trifluoromethyl)phenoxy]ethyl]pyrazol-3-yl]-4-propylmorpholine
CID 125003381
(2S)-4-[2-(4-methylphenoxy)ethyl]-2-[1-methyl-5-(2-phenoxyethyl)pyrazol-3-yl]morpholine
CID 124979333
(2S)-2-[5-[2-(3-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(1,3-dimethylpyrazol-4-yl)methyl]morpholine
CID 125016389
2-[5-[2-(3-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-methoxy-4-methylphenyl)methyl]morpholine
CID 127248607
2-[5-[2-(2-fluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-methoxy-4-methylphenyl)methyl]morpholine
CID 132767016
2-[(2R)-2-[5-[2-(4-chlorophenoxy)ethyl]-1-methylpyrazol-3-yl]morpholin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 124948203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine?
The IUPAC name of (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine (CID 124947170) is (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine.
What is the SMILES notation for (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine?
The canonical SMILES for (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine is CCc1ncc(CN2CCO[C@H](c3cc(CCOc4ccc(F)c(F)c4)n(C)n3)C2)cn1.
What is the InChIKey of (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine?
The InChIKey is CDXHLSQTJFDSPA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-3-23-26-12-16(13-27-23)14-30-7-9-32-22(15-30)21-10-17(29(2)28-21)6-8-31-18-4-5-19(24)20(25)11-18/h4-5,10-13,22H,3,6-9,14-15H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine?
(2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine has a molecular weight of 443.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(3,4-difluorophenoxy)ethyl]-1-methylpyrazol-3-yl]-4-[(2-ethylpyrimidin-5-yl)methyl]morpholine is sourced from PubChem (CID 124947170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).