5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one

C34H41FN4O3 — CID 67535493

About 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one

5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one (PubChem CID 67535493) has the molecular formula C34H41FN4O3 and a molecular weight of 572.73 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one
• PubChem CID: 67535493
• Molecular Formula: C34H41FN4O3
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.32
• IUPAC Name: 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4c[nH]c(=O)c(C)c4)cc3)C2)c(C)c2cccc(F)c21
• InChI: InChI=1S/C34H41FN4O3/c1-22-17-27(20-37-34(22)41)25-12-10-24(11-13-25)18-28(36)19-31(40)38-14-5-7-26(21-38)32-23(2)29-8-4-9-30(35)33(29)39(32)15-6-16-42-3/h4,8-13,17,20,26,28H,5-7,14-16,18-19,21,36H2,1-3H3,(H,37,41)/t26?,28-/m1/s1
• InChIKey: JBADFZIIFJWCKQ-SVNIRARHSA-N
• XLogP: 5.46
• TPSA: 93.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one?

The IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one (CID 67535493) is 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one.

What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one?

The canonical SMILES for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4c[nH]c(=O)c(C)c4)cc3)C2)c(C)c2cccc(F)c21.

What is the InChIKey of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one?

The InChIKey is JBADFZIIFJWCKQ-SVNIRARHSA-N. The full InChI is InChI=1S/C34H41FN4O3/c1-22-17-27(20-37-34(22)41)25-12-10-24(11-13-25)18-28(36)19-31(40)38-14-5-7-26(21-38)32-23(2)29-8-4-9-30(35)33(29)39(32)15-6-16-42-3/h4,8-13,17,20,26,28H,5-7,14-16,18-19,21,36H2,1-3H3,(H,37,41)/t26?,28-/m1/s1.

What are the key properties of 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one?

5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one has a molecular weight of 572.73 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R)-2-amino-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 67535493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).