ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate

C21H23F4N3O3 — CID 167229551

IUPACethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](F)CN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C21H23F4N3O3/c1-2-30-19(29)9-8-16-10-15(22)12-28(16)18-11-17(21(23,24)25)20(27-26-18)31-13-14-6-4-3-5-7-14/h3-7,11,15-16H,2,8-10,12-13H2,1H3/t15-,16-/m1/s1
InChIKeySCGZJDQCCZFJQM-HZPDHXFCSA-N
MW441.43 g/mol
LogP4.33
Rot. Bonds8

About ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate

ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate (PubChem CID 167229551) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate
PubChem CID167229551
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Nameethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C[C@@H](F)CN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1
InChIInChI=1S/C21H23F4N3O3/c1-2-30-19(29)9-8-16-10-15(22)12-28(16)18-11-17(21(23,24)25)20(27-26-18)31-13-14-6-4-3-5-7-14/h3-7,11,15-16H,2,8-10,12-13H2,1H3/t15-,16-/m1/s1
InChIKeySCGZJDQCCZFJQM-HZPDHXFCSA-N
XLogP4.33
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167229589
3-[(2S)-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoic acid
CID 167228887
ethyl 2-[[(1R,2R)-2-[[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]amino]cyclohexyl]amino]acetate
CID 167229079
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
3-[[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]amino]propanoic acid
CID 174238704
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
CID 134434153
ethyl [2-methyl-5-phenylmethoxy-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-1,6-naphthyridin-3-yl] carbonate
CID 70382390
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855
ethyl 3-[2-(trifluoromethyl)phenoxy]propanoate
CID 43365238
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
ethyl 2-[2-(3,5-difluoro-4-phenylmethoxyphenyl)cyclopropyl]acetate
CID 59455542

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate (CID 167229551) is ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate is CCOC(=O)CC[C@@H]1C[C@@H](F)CN1c1cc(C(F)(F)F)c(OCc2ccccc2)nn1.
What is the InChIKey of ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate?
The InChIKey is SCGZJDQCCZFJQM-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c1-2-30-19(29)9-8-16-10-15(22)12-28(16)18-11-17(21(23,24)25)20(27-26-18)31-13-14-6-4-3-5-7-14/h3-7,11,15-16H,2,8-10,12-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate?
ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate has a molecular weight of 441.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2R,4R)-4-fluoro-1-[6-phenylmethoxy-5-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]propanoate is sourced from PubChem (CID 167229551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).