3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile

C20H19FN6O — CID 157197533

IUPAC3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C20H19FN6O/c1-13-9-24-20(17-10-23-18-3-2-15(21)12-27(17)18)25-16(13)8-14-5-7-26(11-14)19(28)4-6-22/h2-3,9-10,12,14H,4-5,7-8,11H2,1H3/t14-/m0/s1
InChIKeyAQKOQPHYXFCCAP-AWEZNQCLSA-N
MW378.41 g/mol
LogP2.54
Rot. Bonds4

About 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 157197533) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
PubChem CID157197533
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile
SMILESCc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCN(C(=O)CC#N)C1
InChIInChI=1S/C20H19FN6O/c1-13-9-24-20(17-10-23-18-3-2-15(21)12-27(17)18)25-16(13)8-14-5-7-26(11-14)19(28)4-6-22/h2-3,9-10,12,14H,4-5,7-8,11H2,1H3/t14-/m0/s1
InChIKeyAQKOQPHYXFCCAP-AWEZNQCLSA-N
XLogP2.54
TPSA87.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methoxypyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67257424
(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
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
6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carbonitrile
CID 67256309
3-[(3R)-3-[[6-(dimethylamino)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254913
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255255
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
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67255137
4-[6-[[1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 67255606
3-[3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-piperazin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 67254760
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 157197533) is 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile is Cc1cnc(-c2cnc3ccc(F)cn23)nc1C[C@@H]1CCN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
The InChIKey is AQKOQPHYXFCCAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-13-9-24-20(17-10-23-18-3-2-15(21)12-27(17)18)25-16(13)8-14-5-7-26(11-14)19(28)4-6-22/h2-3,9-10,12,14H,4-5,7-8,11H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile?
3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 378.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-methylpyrimidin-4-yl]methyl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 157197533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).