methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane

C29H27F2N5O3S — CID 161163862

IUPACmethyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.S
InChIInChI=1S/C29H25F2N5O3.H2S/c1-34-23-12-11-22(16-32)33-27(23)24(15-26(34)37)35-13-14-36(25(17-35)29(38)39-2)28(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19;/h3-12,15,25,28H,13-14,17H2,1-2H3;1H2/t25-;/m0./s1
InChIKeyUQGSPNXSOLSTPW-UQIIZPHYSA-N
MW563.63 g/mol
LogP3.65
Rot. Bonds5

About methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane

methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane (PubChem CID 161163862) has the molecular formula C29H27F2N5O3S and a molecular weight of 563.63 g/mol. Its IUPAC name is methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane
PubChem CID161163862
Molecular FormulaC29H27F2N5O3S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC Namemethyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.S
InChIInChI=1S/C29H25F2N5O3.H2S/c1-34-23-12-11-22(16-32)33-27(23)24(15-26(34)37)35-13-14-36(25(17-35)29(38)39-2)28(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19;/h3-12,15,25,28H,13-14,17H2,1-2H3;1H2/t25-;/m0./s1
InChIKeyUQGSPNXSOLSTPW-UQIIZPHYSA-N
XLogP3.65
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146529400
8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466746
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
8-[(2R)-4-[bis(4-fluorophenyl)methyl]-2-(methoxymethyl)-5-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079794
8-[(2R,5R)-4-[(4-cyanophenyl)-(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466141
8-[(2S,5R)-4-[2-(4-fluorophenyl)-2-methoxyethyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466109
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[(2S,5S)-4-[1-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466841
5-methyl-8-(3-methylpiperidin-1-yl)-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156556127
8-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-7-bromo-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466089
8-[(2S,5R)-4-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466242
8-[(2S,5S)-4-[bis(4-methylphenyl)methyl]-5-(methoxymethyl)-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146529530

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane?
The IUPAC name of methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane (CID 161163862) is methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane.
What is the SMILES notation for methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane?
The canonical SMILES for methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane is COC(=O)[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1.S.
What is the InChIKey of methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane?
The InChIKey is UQGSPNXSOLSTPW-UQIIZPHYSA-N. The full InChI is InChI=1S/C29H25F2N5O3.H2S/c1-34-23-12-11-22(16-32)33-27(23)24(15-26(34)37)35-13-14-36(25(17-35)29(38)39-2)28(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19;/h3-12,15,25,28H,13-14,17H2,1-2H3;1H2/t25-;/m0./s1.
What are the key properties of methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane?
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane has a molecular weight of 563.63 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane is sourced from PubChem (CID 161163862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).