(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C25H31FN4O3 — CID 42366712

About (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42366712) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 42366712
• Molecular Formula: C25H31FN4O3
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.24
• IUPAC Name: (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1cc(C[C@@]2(CCC(=O)N3CCN(c4cccc(C)n4)CC3)CCC(=O)N2)ccc1F
• InChI: InChI=1S/C25H31FN4O3/c1-18-4-3-5-22(27-18)29-12-14-30(15-13-29)24(32)9-11-25(10-8-23(31)28-25)17-19-6-7-20(26)21(16-19)33-2/h3-7,16H,8-15,17H2,1-2H3,(H,28,31)/t25-/m0/s1
• InChIKey: YXZSGAQHIXMWEY-VWLOTQADSA-N
• XLogP: 2.86
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42366712) is (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1cc(C[C@@]2(CCC(=O)N3CCN(c4cccc(C)n4)CC3)CCC(=O)N2)ccc1F.

What is the InChIKey of (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is YXZSGAQHIXMWEY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-18-4-3-5-22(27-18)29-12-14-30(15-13-29)24(32)9-11-25(10-8-23(31)28-25)17-19-6-7-20(26)21(16-19)33-2/h3-7,16H,8-15,17H2,1-2H3,(H,28,31)/t25-/m0/s1.

What are the key properties of (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

(5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 454.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-fluoro-3-methoxyphenyl)methyl]-5-[3-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42366712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).