methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate

C27H40FN3O2 — CID 150497573

IUPACmethyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN)nc1Nc1ccc(CCCCCCCCCC(C)(C)C)cc1F
InChIInChI=1S/C27H40FN3O2/c1-27(2,3)17-11-9-7-5-6-8-10-12-20-13-16-24(23(28)18-20)31-25-22(26(32)33-4)15-14-21(19-29)30-25/h13-16,18H,5-12,17,19,29H2,1-4H3,(H,30,31)
InChIKeyHXCVUMWGKHFIED-UHFFFAOYSA-N
MW457.63 g/mol
LogP6.92
Rot. Bonds13

About methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate

methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate (PubChem CID 150497573) has the molecular formula C27H40FN3O2 and a molecular weight of 457.63 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate
PubChem CID150497573
Molecular FormulaC27H40FN3O2
Molecular Weight457.63 g/mol
Exact Mass457.31
IUPAC Namemethyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN)nc1Nc1ccc(CCCCCCCCCC(C)(C)C)cc1F
InChIInChI=1S/C27H40FN3O2/c1-27(2,3)17-11-9-7-5-6-8-10-12-20-13-16-24(23(28)18-20)31-25-22(26(32)33-4)15-14-21(19-29)30-25/h13-16,18H,5-12,17,19,29H2,1-4H3,(H,30,31)
InChIKeyHXCVUMWGKHFIED-UHFFFAOYSA-N
XLogP6.92
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate (CID 150497573) is methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate is COC(=O)c1ccc(CN)nc1Nc1ccc(CCCCCCCCCC(C)(C)C)cc1F.
What is the InChIKey of methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate?
The InChIKey is HXCVUMWGKHFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN3O2/c1-27(2,3)17-11-9-7-5-6-8-10-12-20-13-16-24(23(28)18-20)31-25-22(26(32)33-4)15-14-21(19-29)30-25/h13-16,18H,5-12,17,19,29H2,1-4H3,(H,30,31).
What are the key properties of methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate?
methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate has a molecular weight of 457.63 g/mol, XLogP of 6.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-2-[4-(10,10-dimethylundecyl)-2-fluoroanilino]pyridine-3-carboxylate is sourced from PubChem (CID 150497573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).