methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate

C30H24F2N6O3 — CID 153384491

IUPACmethyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1c(C#N)c(=O)n(C)c2cc(C(c3ccc(F)cc3)c3ccc(F)cc3)c(C#N)nc12
InChIInChI=1S/C30H24F2N6O3/c1-37-24-13-21(26(17-3-7-19(31)8-4-17)18-5-9-20(32)10-6-18)23(15-34)36-27(24)28(22(14-33)29(37)39)38-12-11-35-16-25(38)30(40)41-2/h3-10,13,25-26,35H,11-12,16H2,1-2H3
InChIKeyYPWFYHUDYDKKLH-UHFFFAOYSA-N
MW554.56 g/mol
LogP3.09
Rot. Bonds5

About methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate

methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate (PubChem CID 153384491) has the molecular formula C30H24F2N6O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate
PubChem CID153384491
Molecular FormulaC30H24F2N6O3
Molecular Weight554.56 g/mol
Exact Mass554.19
IUPAC Namemethyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate
SMILESCOC(=O)C1CNCCN1c1c(C#N)c(=O)n(C)c2cc(C(c3ccc(F)cc3)c3ccc(F)cc3)c(C#N)nc12
InChIInChI=1S/C30H24F2N6O3/c1-37-24-13-21(26(17-3-7-19(31)8-4-17)18-5-9-20(32)10-6-18)23(15-34)36-27(24)28(22(14-33)29(37)39)38-12-11-35-16-25(38)30(40)41-2/h3-10,13,25-26,35H,11-12,16H2,1-2H3
InChIKeyYPWFYHUDYDKKLH-UHFFFAOYSA-N
XLogP3.09
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate with MolForge

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Related Compounds

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
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-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-7-cyano-N,N,5-trimethyl-6-oxo-1,5-naphthyridine-2-carboxamide
CID 150540665
4-[4-[(4-fluorophenyl)-(2-hydroxyphenyl)methyl]piperazin-1-yl]-6-methoxy-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 150403546
8-[(3S)-4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466189
8-[(3R)-4-[(3-fluorophenyl)-(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466256
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146529400
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
8-[(3R)-4-[(4-fluorophenyl)-pyrimidin-5-ylmethyl]-3-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 146466697
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
4-[4-[(4-fluorophenyl)-(3-methoxy-2-pyridinyl)methyl]piperazin-1-yl]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 153384400
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate (CID 153384491) is methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate is COC(=O)C1CNCCN1c1c(C#N)c(=O)n(C)c2cc(C(c3ccc(F)cc3)c3ccc(F)cc3)c(C#N)nc12.
What is the InChIKey of methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate?
The InChIKey is YPWFYHUDYDKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O3/c1-37-24-13-21(26(17-3-7-19(31)8-4-17)18-5-9-20(32)10-6-18)23(15-34)36-27(24)28(22(14-33)29(37)39)38-12-11-35-16-25(38)30(40)41-2/h3-10,13,25-26,35H,11-12,16H2,1-2H3.
What are the key properties of methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate?
methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate has a molecular weight of 554.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[bis(4-fluorophenyl)methyl]-3,6-dicyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl]piperazine-2-carboxylate is sourced from PubChem (CID 153384491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).