4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one

C21H21F4N5O — CID 162230207

IUPAC4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C21H21F4N5O/c22-15-3-4-18-27-11-17(30(18)13-15)20-26-8-6-16(28-20)10-14-2-1-9-29(12-14)19(31)5-7-21(23,24)25/h3-4,6,8,11,13-14H,1-2,5,7,9-10,12H2/t14-/m0/s1
InChIKeyZVHXQIGUKULLNA-AWEZNQCLSA-N
MW435.43 g/mol
LogP4.05
Rot. Bonds5

About 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 162230207) has the molecular formula C21H21F4N5O and a molecular weight of 435.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
PubChem CID162230207
Molecular FormulaC21H21F4N5O
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C21H21F4N5O/c22-15-3-4-18-27-11-17(30(18)13-15)20-26-8-6-16(28-20)10-14-2-1-9-29(12-14)19(31)5-7-21(23,24)25/h3-4,6,8,11,13-14H,1-2,5,7,9-10,12H2/t14-/m0/s1
InChIKeyZVHXQIGUKULLNA-AWEZNQCLSA-N
XLogP4.05
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 161395611
(2R)-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 158807371
(2S)-1-[6-[[(3S)-1-(2-cyanoacetyl)piperidin-3-yl]methyl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 148995676
tert-butyl (3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 161138245
3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]methyl]piperidin-1-yl]-3-oxopropanenitrile
CID 161246174
3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 157197533
(2S)-1-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 67256778
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylate
CID 87321784
1-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 67257420
1-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-phenylbutan-1-one
CID 53260780
2-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
CID 67240178
3-[(3R)-3-[[5-cyclopropyl-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257264

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one (CID 162230207) is 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is ZVHXQIGUKULLNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F4N5O/c22-15-3-4-18-27-11-17(30(18)13-15)20-26-8-6-16(28-20)10-14-2-1-9-29(12-14)19(31)5-7-21(23,24)25/h3-4,6,8,11,13-14H,1-2,5,7,9-10,12H2/t14-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 435.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 162230207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).