2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C20H18F5N3O2 — CID 174214524

IUPAC2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(Nc2ccc(F)cn2)C(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H18F5N3O2/c1-12(21)19(29)28-9-16(27-18-7-6-15(22)8-26-18)17(10-28)30-11-13-2-4-14(5-3-13)20(23,24)25/h2-8,16-17H,1,9-11H2,(H,26,27)
InChIKeyDILZPFYQFGUJGS-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.93
Rot. Bonds6

About 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 174214524) has the molecular formula C20H18F5N3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID174214524
Molecular FormulaC20H18F5N3O2
Molecular Weight427.37 g/mol
Exact Mass427.13
IUPAC Name2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(Nc2ccc(F)cn2)C(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H18F5N3O2/c1-12(21)19(29)28-9-16(27-18-7-6-15(22)8-26-18)17(10-28)30-11-13-2-4-14(5-3-13)20(23,24)25/h2-8,16-17H,1,9-11H2,(H,26,27)
InChIKeyDILZPFYQFGUJGS-UHFFFAOYSA-N
XLogP3.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 166101038
1-[(3R,4R)-3-[(5-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100935
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829
1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100859
1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 174214676
1-[(3R,4R)-3-[[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100608
N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 166100700
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
1-[(3R,4R)-3-(4-pyrimidin-5-yltriazol-1-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100714
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
N-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]acetamide
CID 135394741

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (CID 174214524) is 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC(Nc2ccc(F)cn2)C(OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is DILZPFYQFGUJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2/c1-12(21)19(29)28-9-16(27-18-7-6-15(22)8-26-18)17(10-28)30-11-13-2-4-14(5-3-13)20(23,24)25/h2-8,16-17H,1,9-11H2,(H,26,27).
What are the key properties of 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 427.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174214524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).