1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

C26H26FN5O2 — CID 161395611

IUPAC1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C26H26FN5O2/c27-21-7-8-24-29-14-23(32(24)16-21)26-28-10-9-22(30-26)12-20-2-1-11-31(15-20)25(34)13-18-3-5-19(17-33)6-4-18/h3-10,14,16,20,33H,1-2,11-13,15,17H2/t20-/m0/s1
InChIKeyVTOCJDXILZLEJI-FQEVSTJZSA-N
MW459.53 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone

1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone (PubChem CID 161395611) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
PubChem CID161395611
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(CO)cc1)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C26H26FN5O2/c27-21-7-8-24-29-14-23(32(24)16-21)26-28-10-9-22(30-26)12-20-2-1-11-31(15-20)25(34)13-18-3-5-19(17-33)6-4-18/h3-10,14,16,20,33H,1-2,11-13,15,17H2/t20-/m0/s1
InChIKeyVTOCJDXILZLEJI-FQEVSTJZSA-N
XLogP3.45
TPSA83.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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
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
1-[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 95861803
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
tert-butyl (3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]oxyamino]piperidine-1-carboxylate
CID 87321784
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of 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) is 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is O=C(Cc1ccc(CO)cc1)N1CCC[C@@H](Cc2ccnc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is VTOCJDXILZLEJI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-21-7-8-24-29-14-23(32(24)16-21)26-28-10-9-22(30-26)12-20-2-1-11-31(15-20)25(34)13-18-3-5-19(17-33)6-4-18/h3-10,14,16,20,33H,1-2,11-13,15,17H2/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone?
1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 459.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 161395611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).