3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

C20H17F4N5O — CID 86971040

IUPAC3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C20H17F4N5O/c1-11-16(12(2)29-19(27-11)14(9-25)10-26-29)7-8-17(30)28-18(20(22,23)24)13-3-5-15(21)6-4-13/h3-6,10,18H,7-8H2,1-2H3,(H,28,30)
InChIKeyKZPOOZBKEZYKPS-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.71
Rot. Bonds5

About 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide

3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 86971040) has the molecular formula C20H17F4N5O and a molecular weight of 419.38 g/mol. Its IUPAC name is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
PubChem CID86971040
Molecular FormulaC20H17F4N5O
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
SMILESCc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C20H17F4N5O/c1-11-16(12(2)29-19(27-11)14(9-25)10-26-29)7-8-17(30)28-18(20(22,23)24)13-3-5-15(21)6-4-13/h3-6,10,18H,7-8H2,1-2H3,(H,28,30)
InChIKeyKZPOOZBKEZYKPS-UHFFFAOYSA-N
XLogP3.71
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-2-phenylacetate
CID 60609725
N'-[3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
CID 55624707
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]propanamide
CID 60571859
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluoro-2-methoxyphenyl)propanamide
CID 86930802
3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide
CID 86970961
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 46404551
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dihydroxyphenyl)propan-2-yl]propanamide
CID 75477307
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 51949703
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 55623654
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55876598
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3-sulfamoylphenyl)ethyl]propanamide
CID 55628734
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 55622666

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide (CID 86971040) is 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is KZPOOZBKEZYKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O/c1-11-16(12(2)29-19(27-11)14(9-25)10-26-29)7-8-17(30)28-18(20(22,23)24)13-3-5-15(21)6-4-13/h3-6,10,18H,7-8H2,1-2H3,(H,28,30).
What are the key properties of 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide?
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 419.38 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 86971040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).