1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

C23H26F3N5O3 — CID 166100859

IUPAC1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N5O3/c1-2-21(32)31-13-18(28-22-27-8-7-20(29-22)30-9-11-33-12-10-30)19(14-31)34-15-16-3-5-17(6-4-16)23(24,25)26/h2-8,18-19H,1,9-15H2,(H,27,28,29)/t18-,19-/m1/s1
InChIKeyFHHHJNFQMGOGJO-RTBURBONSA-N
MW477.49 g/mol
LogP2.73
Rot. Bonds7

About 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166100859) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166100859
Molecular FormulaC23H26F3N5O3
Molecular Weight477.49 g/mol
Exact Mass477.20
IUPAC Name1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3N5O3/c1-2-21(32)31-13-18(28-22-27-8-7-20(29-22)30-9-11-33-12-10-30)19(14-31)34-15-16-3-5-17(6-4-16)23(24,25)26/h2-8,18-19H,1,9-15H2,(H,27,28,29)/t18-,19-/m1/s1
InChIKeyFHHHJNFQMGOGJO-RTBURBONSA-N
XLogP2.73
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.73
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

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1-(2-methylpropyl)-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)oxymethyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540358
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
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(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278
(4-methylphenyl)methyl (3S,4R)-3-(18F)fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 60143318
(4-methylphenyl)methyl (3S,4S)-3-(18F)fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 60166006
benzyl 4-(4-((S)-1-(4-((S)-4-isopropyl-2-oxooxazolidin-3-yl)pyrimidin-2-ylamino)ethyl)benzyl)piperazine-1-carboxylate
CID 86730259
4-{(S)-1-[4-((S)-4-Isopropyl-2-oxo-oxazolidin-3-yl)-pyrimidin-2-ylamino]-ethyl}-piperidine-1-carboxylic acid benzyl ester
CID 86730272
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CID 134542834
[4-(difluoromethyl)phenyl]methyl (4S)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134542888

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2nccc(N3CCOCC3)n2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FHHHJNFQMGOGJO-RTBURBONSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-2-21(32)31-13-18(28-22-27-8-7-20(29-22)30-9-11-33-12-10-30)19(14-31)34-15-16-3-5-17(6-4-16)23(24,25)26/h2-8,18-19H,1,9-15H2,(H,27,28,29)/t18-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 477.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166100859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).