N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

C19H28N6O2 — CID 167742878

IUPACN-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2cnn(C3CCC3)c2)C[C@H]1c1nccn1C
InChIInChI=1S/C19H28N6O2/c1-23-7-6-20-19(23)16-11-24(12-17(16)22-18(26)13-27-2)9-14-8-21-25(10-14)15-4-3-5-15/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyXYMZKUOPMJNMNL-IAGOWNOFSA-N
MW372.47 g/mol
LogP1.07
Rot. Bonds7

About N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide

N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide (PubChem CID 167742878) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
PubChem CID167742878
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CN(Cc2cnn(C3CCC3)c2)C[C@H]1c1nccn1C
InChIInChI=1S/C19H28N6O2/c1-23-7-6-20-19(23)16-11-24(12-17(16)22-18(26)13-27-2)9-14-8-21-25(10-14)15-4-3-5-15/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,22,26)/t16-,17-/m1/s1
InChIKeyXYMZKUOPMJNMNL-IAGOWNOFSA-N
XLogP1.07
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide (CID 167742878) is N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CN(Cc2cnn(C3CCC3)c2)C[C@H]1c1nccn1C.
What is the InChIKey of N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
The InChIKey is XYMZKUOPMJNMNL-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-23-7-6-20-19(23)16-11-24(12-17(16)22-18(26)13-27-2)9-14-8-21-25(10-14)15-4-3-5-15/h6-8,10,15-17H,3-5,9,11-13H2,1-2H3,(H,22,26)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide?
N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide has a molecular weight of 372.47 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(1-cyclobutylpyrazol-4-yl)methyl]-4-(1-methylimidazol-2-yl)pyrrolidin-3-yl]-2-methoxyacetamide is sourced from PubChem (CID 167742878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).