methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

C22H28FN3O2 — CID 58183062

IUPACmethyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2C[C@H](F)C[C@@H]2Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C22H28FN3O2/c1-15-21(16(2)25(3)24-15)12-20-11-19(23)14-26(20)13-18-7-5-17(6-8-18)9-10-22(27)28-4/h5-10,19-20H,11-14H2,1-4H3/b10-9+/t19-,20-/m1/s1
InChIKeyBFLFTFUYTYZKEL-RMQQFATJSA-N
MW385.48 g/mol
LogP3.38
Rot. Bonds6

About methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 58183062) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID58183062
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Namemethyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2C[C@H](F)C[C@@H]2Cc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C22H28FN3O2/c1-15-21(16(2)25(3)24-15)12-20-11-19(23)14-26(20)13-18-7-5-17(6-8-18)9-10-22(27)28-4/h5-10,19-20H,11-14H2,1-4H3/b10-9+/t19-,20-/m1/s1
InChIKeyBFLFTFUYTYZKEL-RMQQFATJSA-N
XLogP3.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 58183064
methyl (E)-3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158856
Methyl 3-[4-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158857
methyl 3-[4-[(2S)-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 67158858
(2S,4R)-4-fluoro-2-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 67518421
methyl (E)-3-[4-[1-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
CID 68640756
(E)-3-[5-(4-fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 69205590
3-[5-(4-Fluorophenyl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 69205598
Methyl 3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 76717813
3-[4-[[4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 76717814
ethyl (2E)-3-[1-benzyl-5-(4-fluorophenyl)-1H-pyrazol-4-yl]acrylate
CID 86602514
ethyl (2E)-3-[1-benzyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]acrylate
CID 86602515

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate (CID 58183062) is methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN2C[C@H](F)C[C@@H]2Cc2c(C)nn(C)c2C)cc1.
What is the InChIKey of methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is BFLFTFUYTYZKEL-RMQQFATJSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-15-21(16(2)25(3)24-15)12-20-11-19(23)14-26(20)13-18-7-5-17(6-8-18)9-10-22(27)28-4/h5-10,19-20H,11-14H2,1-4H3/b10-9+/t19-,20-/m1/s1.
What are the key properties of methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 385.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58183062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).