methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate

C24H23BrFN5O3 — CID 165381291

IUPACmethyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C)c2ccc(F)cc2)CCN1c1c(C#N)c(=O)n(C)c2ccc(Br)nc12
InChIInChI=1S/C24H23BrFN5O3/c1-14(15-4-6-16(26)7-5-15)30-10-11-31(19(13-30)24(33)34-3)22-17(12-27)23(32)29(2)18-8-9-20(25)28-21(18)22/h4-9,14,19H,10-11,13H2,1-3H3
InChIKeyWUAWJQHCDBZIIO-UHFFFAOYSA-N
MW528.38 g/mol
LogP3.13
Rot. Bonds4

About methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate

methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate (PubChem CID 165381291) has the molecular formula C24H23BrFN5O3 and a molecular weight of 528.38 g/mol. Its IUPAC name is methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate
PubChem CID165381291
Molecular FormulaC24H23BrFN5O3
Molecular Weight528.38 g/mol
Exact Mass527.10
IUPAC Namemethyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate
SMILESCOC(=O)C1CN(C(C)c2ccc(F)cc2)CCN1c1c(C#N)c(=O)n(C)c2ccc(Br)nc12
InChIInChI=1S/C24H23BrFN5O3/c1-14(15-4-6-16(26)7-5-15)30-10-11-31(19(13-30)24(33)34-3)22-17(12-27)23(32)29(2)18-8-9-20(25)28-21(18)22/h4-9,14,19H,10-11,13H2,1-3H3
InChIKeyWUAWJQHCDBZIIO-UHFFFAOYSA-N
XLogP3.13
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate
CID 153384491
8-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
propan-2-yl 1-[bis(4-fluorophenyl)methyl]-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146466219
4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150403546
6-bromo-1-(cyclopropylmethyl)-4-[4-[(4-fluorophenyl)-(2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384427
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
6-bromo-1-(cyanomethyl)-4-[4-[1-(4-fluorophenyl)propyl]piperazin-1-yl]-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 152576228
4-[1-[(2R,5S)-4-(3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-2,5-dimethylpiperazin-1-yl]ethyl]benzoic acid
CID 146466649
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384400
8-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]-5-methyl-7-nitro-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 171034212
4-[(3aR,6aR)-2-(4-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 169123482
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146529400

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate (CID 165381291) is methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate is COC(=O)C1CN(C(C)c2ccc(F)cc2)CCN1c1c(C#N)c(=O)n(C)c2ccc(Br)nc12.
What is the InChIKey of methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate?
The InChIKey is WUAWJQHCDBZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrFN5O3/c1-14(15-4-6-16(26)7-5-15)30-10-11-31(19(13-30)24(33)34-3)22-17(12-27)23(32)29(2)18-8-9-20(25)28-21(18)22/h4-9,14,19H,10-11,13H2,1-3H3.
What are the key properties of methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate?
methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate has a molecular weight of 528.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-3-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)-4-[1-(4-fluorophenyl)ethyl]piperazine-2-carboxylate is sourced from PubChem (CID 165381291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).