methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate

C17H17FN2O3 — CID 11438468

IUPACmethyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(N)c(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-21)16(19)20-15)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H2,19,20)
InChIKeyPBNCAIDNAHLCJJ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.19
Rot. Bonds4

About methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate

methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 11438468) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate
PubChem CID11438468
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(N)c(C=O)c1-c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-21)16(19)20-15)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H2,19,20)
InChIKeyPBNCAIDNAHLCJJ-UHFFFAOYSA-N
XLogP3.19
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate (CID 11438468) is methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate is COC(=O)c1c(C(C)C)nc(N)c(C=O)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is PBNCAIDNAHLCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-9(2)15-14(17(22)23-3)13(12(8-21)16(19)20-15)10-4-6-11(18)7-5-10/h4-9H,1-3H3,(H2,19,20).
What are the key properties of methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate?
methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-(4-fluorophenyl)-5-formyl-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 11438468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).