methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

C24H28FN5O4 — CID 118905732

IUPACmethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCCCc1nnc(CNCc2cc(C(=O)OC)cc(COC(C)=O)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H28FN5O4/c1-4-5-22-28-29-23(30(22)14-17-6-8-19(25)9-7-17)13-26-12-20-10-18(24(32)33-3)11-21(27-20)15-34-16(2)31/h6-11,26H,4-5,12-15H2,1-3H3
InChIKeyJSCBIXDEIJNTTP-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.95
Rot. Bonds11

About methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate

methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (PubChem CID 118905732) has the molecular formula C24H28FN5O4 and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
PubChem CID118905732
Molecular FormulaC24H28FN5O4
Molecular Weight469.52 g/mol
Exact Mass469.21
IUPAC Namemethyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
SMILESCCCc1nnc(CNCc2cc(C(=O)OC)cc(COC(C)=O)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H28FN5O4/c1-4-5-22-28-29-23(30(22)14-17-6-8-19(25)9-7-17)13-26-12-20-10-18(24(32)33-3)11-21(27-20)15-34-16(2)31/h6-11,26H,4-5,12-15H2,1-3H3
InChIKeyJSCBIXDEIJNTTP-UHFFFAOYSA-N
XLogP2.95
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate (CID 118905732) is methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is CCCc1nnc(CNCc2cc(C(=O)OC)cc(COC(C)=O)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is JSCBIXDEIJNTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4/c1-4-5-22-28-29-23(30(22)14-17-6-8-19(25)9-7-17)13-26-12-20-10-18(24(32)33-3)11-21(27-20)15-34-16(2)31/h6-11,26H,4-5,12-15H2,1-3H3.
What are the key properties of methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate?
methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-6-[[[4-[(4-fluorophenyl)methyl]-5-propyl-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 118905732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).