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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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).