6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

C31H29BrFN5O2 — CID 153384427

About 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile

6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (PubChem CID 153384427) has the molecular formula C31H29BrFN5O2 and a molecular weight of 602.51 g/mol. Its IUPAC name is 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 153384427
• Molecular Formula: C31H29BrFN5O2
• Molecular Weight: 602.51 g/mol
• Exact Mass: 601.15
• IUPAC Name: 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccccc1C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(CC3CC3)c3ccc(Br)nc23)CC1
• InChI: InChI=1S/C31H29BrFN5O2/c1-40-26-5-3-2-4-23(26)29(21-8-10-22(33)11-9-21)36-14-16-37(17-15-36)30-24(18-34)31(39)38(19-20-6-7-20)25-12-13-27(32)35-28(25)30/h2-5,8-13,20,29H,6-7,14-17,19H2,1H3
• InChIKey: AFMOMWFBESACHS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 74.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.51
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile (CID 153384427) is 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is COc1ccccc1C(c1ccc(F)cc1)N1CCN(c2c(C#N)c(=O)n(CC3CC3)c3ccc(Br)nc23)CC1.

What is the InChIKey of 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

The InChIKey is AFMOMWFBESACHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrFN5O2/c1-40-26-5-3-2-4-23(26)29(21-8-10-22(33)11-9-21)36-14-16-37(17-15-36)30-24(18-34)31(39)38(19-20-6-7-20)25-12-13-27(32)35-28(25)30/h2-5,8-13,20,29H,6-7,14-17,19H2,1H3.

What are the key properties of 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile?

6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile has a molecular weight of 602.51 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 153384427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).