3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid

C20H21F2N5O3 — CID 118309503

IUPAC3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
SMILESCC(C)Nc1nc(C(=O)O)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H21F2N5O3/c1-11(2)24-18-19(25-15(10-23)17(26-18)20(28)29)27-7-5-13(6-8-27)30-16-4-3-12(21)9-14(16)22/h3-4,9,11,13H,5-8H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyMKKLGVHYBCYOJR-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.19
Rot. Bonds6

About 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid

3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid (PubChem CID 118309503) has the molecular formula C20H21F2N5O3 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
PubChem CID118309503
Molecular FormulaC20H21F2N5O3
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid
SMILESCC(C)Nc1nc(C(=O)O)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H21F2N5O3/c1-11(2)24-18-19(25-15(10-23)17(26-18)20(28)29)27-7-5-13(6-8-27)30-16-4-3-12(21)9-14(16)22/h3-4,9,11,13H,5-8H2,1-2H3,(H,24,26)(H,28,29)
InChIKeyMKKLGVHYBCYOJR-UHFFFAOYSA-N
XLogP3.19
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-6-carboxylic acid
CID 135340759
3-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-3-oxopropanenitrile;2,2,2-trifluoroacetic acid
CID 155528397
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 172680077
3-fluoro-4-[1-[2-(propan-2-ylamino)pyrazino[2,3-d]pyridazin-3-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
CID 127024253
1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155551686
1-[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone;hydrochloride
CID 155520163
1-[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 166635525
3-fluoro-4-[1-[3-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-b]pyrazin-2-yl]piperidin-4-yl]oxybenzonitrile;2,2,2-trifluoroacetic acid
CID 131734026
3-cyano-5-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-[2-(dimethylamino)ethyl]-N-methyl-6-(propan-2-ylamino)pyrazine-2-carboxamide
CID 118309467
[3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]methanesulfinic acid
CID 137350726
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine
CID 90037622
dimethyl 2-[3-cyano-6-[4-(2,4-difluorophenoxy)piperidin-1-yl]pyrazin-2-yl]propanedioate
CID 177311956

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid (CID 118309503) is 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid is CC(C)Nc1nc(C(=O)O)c(C#N)nc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid?
The InChIKey is MKKLGVHYBCYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3/c1-11(2)24-18-19(25-15(10-23)17(26-18)20(28)29)27-7-5-13(6-8-27)30-16-4-3-12(21)9-14(16)22/h3-4,9,11,13H,5-8H2,1-2H3,(H,24,26)(H,28,29).
What are the key properties of 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid?
3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-(propan-2-ylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 118309503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).