(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C31H30FN3O2 — CID 167591072

About (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 167591072) has the molecular formula C31H30FN3O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 167591072
• Molecular Formula: C31H30FN3O2
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.23
• IUPAC Name: (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
• SMILES: CCCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H30FN3O2/c1-4-17-34-30-28(21(3)33-35(30)25-11-6-5-7-12-25)29(22-13-15-24(32)16-14-22)26(31(34)37)19-27(36)23-10-8-9-20(2)18-23/h5-16,18,26,29H,4,17,19H2,1-3H3/t26-,29+/m0/s1
• InChIKey: VFVHGPHWZRGEOK-LITSAYRRSA-N
• XLogP: 6.41
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 167591072) is (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is CCCN1C(=O)[C@@H](CC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

The InChIKey is VFVHGPHWZRGEOK-LITSAYRRSA-N. The full InChI is InChI=1S/C31H30FN3O2/c1-4-17-34-30-28(21(3)33-35(30)25-11-6-5-7-12-25)29(22-13-15-24(32)16-14-22)26(31(34)37)19-27(36)23-10-8-9-20(2)18-23/h5-16,18,26,29H,4,17,19H2,1-3H3/t26-,29+/m0/s1.

What are the key properties of (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?

(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 495.60 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 167591072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).