1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C22H23F3N4O4 — CID 174214676

IUPAC1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2nccc(OC3COC3)n2)C(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H23F3N4O4/c1-2-20(30)29-9-17(27-21-26-8-7-19(28-21)33-16-12-31-13-16)18(10-29)32-11-14-3-5-15(6-4-14)22(23,24)25/h2-8,16-18H,1,9-13H2,(H,26,27,28)
InChIKeyLHNSUEGWCHWPDQ-UHFFFAOYSA-N
MW464.44 g/mol
LogP2.67
Rot. Bonds8

About 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 174214676) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID174214676
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2nccc(OC3COC3)n2)C(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H23F3N4O4/c1-2-20(30)29-9-17(27-21-26-8-7-19(28-21)33-16-12-31-13-16)18(10-29)32-11-14-3-5-15(6-4-14)22(23,24)25/h2-8,16-18H,1,9-13H2,(H,26,27,28)
InChIKeyLHNSUEGWCHWPDQ-UHFFFAOYSA-N
XLogP2.67
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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
2-[[(3R,4R)-1-(2-fluoroprop-2-enoyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
CID 166101038
N-methyl-1-[(3R,4R)-1-prop-2-enoyl-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 166100700
2-fluoro-1-[3-[(5-fluoro-2-pyridinyl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 174214524
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
1-[(4S)-3-[(Z)-[4-(1-methylpiperidin-4-yl)triazol-1-ium-1-ylidene]methyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101031
tert-butyl 3-pyridin-2-yloxy-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 174214557
1-[3-[C-(1,3-oxazol-2-yl)-N-[4-(trifluoromethyl)phenoxy]carbonimidoyl]azetidin-1-yl]prop-2-en-1-one
CID 178027659
1-[(3S)-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
CID 156532020

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2nccc(OC3COC3)n2)C(OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LHNSUEGWCHWPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-2-20(30)29-9-17(27-21-26-8-7-19(28-21)33-16-12-31-13-16)18(10-29)32-11-14-3-5-15(6-4-14)22(23,24)25/h2-8,16-18H,1,9-13H2,(H,26,27,28).
What are the key properties of 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 464.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 174214676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).