cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate

C27H18F2N2O2 — CID 21333327

IUPACcyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(Cc2cccc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)cn1
InChIInChI=1S/C27H18F2N2O2/c28-22-9-5-19(6-10-22)24-3-1-2-21(26(24)20-7-11-23(29)12-8-20)16-18-4-13-25(31-17-18)27(32)33-15-14-30/h1-13,17H,15-16H2
InChIKeyDHXICYRDBNEBPG-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.96
Rot. Bonds6

About cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate

cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate (PubChem CID 21333327) has the molecular formula C27H18F2N2O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
PubChem CID21333327
Molecular FormulaC27H18F2N2O2
Molecular Weight440.45 g/mol
Exact Mass440.13
IUPAC Namecyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate
SMILESN#CCOC(=O)c1ccc(Cc2cccc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)cn1
InChIInChI=1S/C27H18F2N2O2/c28-22-9-5-19(6-10-22)24-3-1-2-21(26(24)20-7-11-23(29)12-8-20)16-18-4-13-25(31-17-18)27(32)33-15-14-30/h1-13,17H,15-16H2
InChIKeyDHXICYRDBNEBPG-UHFFFAOYSA-N
XLogP5.96
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate?
The IUPAC name of cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate (CID 21333327) is cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate?
The canonical SMILES for cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate is N#CCOC(=O)c1ccc(Cc2cccc(-c3ccc(F)cc3)c2-c2ccc(F)cc2)cn1.
What is the InChIKey of cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate?
The InChIKey is DHXICYRDBNEBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2N2O2/c28-22-9-5-19(6-10-22)24-3-1-2-21(26(24)20-7-11-23(29)12-8-20)16-18-4-13-25(31-17-18)27(32)33-15-14-30/h1-13,17H,15-16H2.
What are the key properties of cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate?
cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate has a molecular weight of 440.45 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 5-[[2,3-bis(4-fluorophenyl)phenyl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 21333327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).