N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide

C22H22FN5O — CID 90465098

IUPACN-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C22H22FN5O/c1-4-21(29)26-20-10-15(7-8-25-20)18-13-28(12-14(2)3)27-22(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,25,26,29)
InChIKeyHCYXNUPSJDQIIJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.63
Rot. Bonds6

About N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide

N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide (PubChem CID 90465098) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide
PubChem CID90465098
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1
InChIInChI=1S/C22H22FN5O/c1-4-21(29)26-20-10-15(7-8-25-20)18-13-28(12-14(2)3)27-22(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,25,26,29)
InChIKeyHCYXNUPSJDQIIJ-UHFFFAOYSA-N
XLogP4.63
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide?
The IUPAC name of N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide (CID 90465098) is N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide?
The canonical SMILES for N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(-c2cn(CC(C)C)nc2-c2ccc(F)c(C#N)c2)ccn1.
What is the InChIKey of N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide?
The InChIKey is HCYXNUPSJDQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-4-21(29)26-20-10-15(7-8-25-20)18-13-28(12-14(2)3)27-22(18)16-5-6-19(23)17(9-16)11-24/h5-10,13-14H,4,12H2,1-3H3,(H,25,26,29).
What are the key properties of N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide?
N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide has a molecular weight of 391.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-cyano-4-fluorophenyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-pyridinyl]propanamide is sourced from PubChem (CID 90465098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).