1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

C22H25FN6O2 — CID 92565841

IUPAC1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@@H]1C(=O)c1cnn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C22H25FN6O2/c1-15-25-10-13-27(15)11-3-5-20(30)28-12-2-4-19(28)21(31)18-14-26-29(22(18)24)17-8-6-16(23)7-9-17/h6-10,13-14,19H,2-5,11-12,24H2,1H3/t19-/m1/s1
InChIKeyZPIUKDYRPQRQLI-LJQANCHMSA-N
MW424.48 g/mol
LogP2.75
Rot. Bonds7

About 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 92565841) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID92565841
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)N1CCC[C@@H]1C(=O)c1cnn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C22H25FN6O2/c1-15-25-10-13-27(15)11-3-5-20(30)28-12-2-4-19(28)21(31)18-14-26-29(22(18)24)17-8-6-16(23)7-9-17/h6-10,13-14,19H,2-5,11-12,24H2,1H3/t19-/m1/s1
InChIKeyZPIUKDYRPQRQLI-LJQANCHMSA-N
XLogP2.75
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 92565841) is 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)N1CCC[C@@H]1C(=O)c1cnn(-c2ccc(F)cc2)c1N.
What is the InChIKey of 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is ZPIUKDYRPQRQLI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-15-25-10-13-27(15)11-3-5-20(30)28-12-2-4-19(28)21(31)18-14-26-29(22(18)24)17-8-6-16(23)7-9-17/h6-10,13-14,19H,2-5,11-12,24H2,1H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 424.48 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 92565841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).