N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H24FN5O2 — CID 123414218

IUPACN-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)n1nc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1C
InChIInChI=1S/C22H24FN5O2/c1-12-7-20(27-28(12)13(2)29)15-4-3-14(19(23)10-15)8-18(11-24)26-22(30)21-16-5-6-17(9-16)25-21/h3-4,7,10,16-18,21,25H,5-6,8-9H2,1-2H3,(H,26,30)
InChIKeyLZLTXNWOZBVHCY-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.35
Rot. Bonds5

About N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123414218) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID123414218
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC NameN-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCC(=O)n1nc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1C
InChIInChI=1S/C22H24FN5O2/c1-12-7-20(27-28(12)13(2)29)15-4-3-14(19(23)10-15)8-18(11-24)26-22(30)21-16-5-6-17(9-16)25-21/h3-4,7,10,16-18,21,25H,5-6,8-9H2,1-2H3,(H,26,30)
InChIKeyLZLTXNWOZBVHCY-UHFFFAOYSA-N
XLogP2.35
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123414218) is N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC(=O)n1nc(-c2ccc(CC(C#N)NC(=O)C3NC4CCC3C4)c(F)c2)cc1C.
What is the InChIKey of N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is LZLTXNWOZBVHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-12-7-20(27-28(12)13(2)29)15-4-3-14(19(23)10-15)8-18(11-24)26-22(30)21-16-5-6-17(9-16)25-21/h3-4,7,10,16-18,21,25H,5-6,8-9H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-acetyl-5-methylpyrazol-3-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123414218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).