2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide

C26H29FN6O2 — CID 163291900

IUPAC2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CCC(F)(CC4)CC5)no3)cc2)c(C#N)c1N
InChIInChI=1S/C26H29FN6O2/c1-16(2)33-24(29)19(15-28)23(31-33)18-5-3-17(4-6-18)13-21(34)30-22-14-20(32-35-22)25-7-10-26(27,11-8-25)12-9-25/h3-6,14,16H,7-13,29H2,1-2H3,(H,30,34)
InChIKeyAGCXTAVEYPUVMN-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.07
Rot. Bonds6

About 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide

2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 163291900) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide
PubChem CID163291900
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide
SMILESCC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CCC(F)(CC4)CC5)no3)cc2)c(C#N)c1N
InChIInChI=1S/C26H29FN6O2/c1-16(2)33-24(29)19(15-28)23(31-33)18-5-3-17(4-6-18)13-21(34)30-22-14-20(32-35-22)25-7-10-26(27,11-8-25)12-9-25/h3-6,14,16H,7-13,29H2,1-2H3,(H,30,34)
InChIKeyAGCXTAVEYPUVMN-UHFFFAOYSA-N
XLogP5.07
TPSA122.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide?
The IUPAC name of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide (CID 163291900) is 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(C45CCC(F)(CC4)CC5)no3)cc2)c(C#N)c1N.
What is the InChIKey of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide?
The InChIKey is AGCXTAVEYPUVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-16(2)33-24(29)19(15-28)23(31-33)18-5-3-17(4-6-18)13-21(34)30-22-14-20(32-35-22)25-7-10-26(27,11-8-25)12-9-25/h3-6,14,16H,7-13,29H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide?
2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 476.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)phenyl]-N-[3-(4-fluoro-1-bicyclo[2.2.2]octanyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 163291900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).