2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide

C24H34N6O2 — CID 169215676

IUPAC2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CN2C[C@@H]3C[C@H]2CN3CC(=O)NC(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C24H34N6O2/c1-17-10-18(27-30(17)19-8-6-5-7-9-19)12-25-22(31)15-28-13-21-11-20(28)14-29(21)16-23(32)26-24(2,3)4/h5-10,20-21H,11-16H2,1-4H3,(H,25,31)(H,26,32)/t20-,21-/m0/s1
InChIKeyQWGUYBYTIDJGBE-SFTDATJTSA-N
MW438.58 g/mol
LogP1.47
Rot. Bonds7

About 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide

2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide (PubChem CID 169215676) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide
PubChem CID169215676
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide
SMILESCc1cc(CNC(=O)CN2C[C@@H]3C[C@H]2CN3CC(=O)NC(C)(C)C)nn1-c1ccccc1
InChIInChI=1S/C24H34N6O2/c1-17-10-18(27-30(17)19-8-6-5-7-9-19)12-25-22(31)15-28-13-21-11-20(28)14-29(21)16-23(32)26-24(2,3)4/h5-10,20-21H,11-16H2,1-4H3,(H,25,31)(H,26,32)/t20-,21-/m0/s1
InChIKeyQWGUYBYTIDJGBE-SFTDATJTSA-N
XLogP1.47
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide (CID 169215676) is 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide is Cc1cc(CNC(=O)CN2C[C@@H]3C[C@H]2CN3CC(=O)NC(C)(C)C)nn1-c1ccccc1.
What is the InChIKey of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide?
The InChIKey is QWGUYBYTIDJGBE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-17-10-18(27-30(17)19-8-6-5-7-9-19)12-25-22(31)15-28-13-21-11-20(28)14-29(21)16-23(32)26-24(2,3)4/h5-10,20-21H,11-16H2,1-4H3,(H,25,31)(H,26,32)/t20-,21-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide?
2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide has a molecular weight of 438.58 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[2-(tert-butylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[(5-methyl-1-phenylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 169215676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).