1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one

C24H27FN4O2 — CID 160987764

IUPAC1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one
SMILESCCCC(=O)CN[C@@H](Cc1ccc(F)cc1)C(=O)Cc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C24H27FN4O2/c1-3-4-21(30)16-27-23(13-17-5-7-19(25)8-6-17)24(31)15-20-14-22(28-29(20)2)18-9-11-26-12-10-18/h5-12,14,23,27H,3-4,13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyOJLAVGDLSHFHOS-QHCPKHFHSA-N
MW422.50 g/mol
LogP3.30
Rot. Bonds11

About 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one

1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one (PubChem CID 160987764) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one.

Molecular Properties

Compound Name1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one
PubChem CID160987764
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one
SMILESCCCC(=O)CN[C@@H](Cc1ccc(F)cc1)C(=O)Cc1cc(-c2ccncc2)nn1C
InChIInChI=1S/C24H27FN4O2/c1-3-4-21(30)16-27-23(13-17-5-7-19(25)8-6-17)24(31)15-20-14-22(28-29(20)2)18-9-11-26-12-10-18/h5-12,14,23,27H,3-4,13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyOJLAVGDLSHFHOS-QHCPKHFHSA-N
XLogP3.30
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one?
The IUPAC name of 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one (CID 160987764) is 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one.
What is the SMILES notation for 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one?
The canonical SMILES for 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one is CCCC(=O)CN[C@@H](Cc1ccc(F)cc1)C(=O)Cc1cc(-c2ccncc2)nn1C.
What is the InChIKey of 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one?
The InChIKey is OJLAVGDLSHFHOS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-3-4-21(30)16-27-23(13-17-5-7-19(25)8-6-17)24(31)15-20-14-22(28-29(20)2)18-9-11-26-12-10-18/h5-12,14,23,27H,3-4,13,15-16H2,1-2H3/t23-/m0/s1.
What are the key properties of 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one?
1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one has a molecular weight of 422.50 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(4-fluorophenyl)-4-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-one is sourced from PubChem (CID 160987764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).