methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate

C21H16FN3O4 — CID 53382812

IUPACmethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c1-27-21(26)16-10-25(14-5-6-17-18(8-14)29-11-28-17)20(24)15(9-23)19(16)12-3-2-4-13(22)7-12/h2-8,10,19H,11,24H2,1H3
InChIKeyBEZYDPGHTUPFHL-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.91
Rot. Bonds3

About methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate

methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382812) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate
PubChem CID53382812
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C21H16FN3O4/c1-27-21(26)16-10-25(14-5-6-17-18(8-14)29-11-28-17)20(24)15(9-23)19(16)12-3-2-4-13(22)7-12/h2-8,10,19H,11,24H2,1H3
InChIKeyBEZYDPGHTUPFHL-UHFFFAOYSA-N
XLogP2.91
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate with MolForge

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Related Compounds

CID 53382816
CID 53382816
CID 53382808
CID 53382808
CID 53382820
CID 53382820
CID 53382823
CID 53382823
CID 53382830
CID 53382830
CID 45170732
CID 45170732
CID 53382818
CID 53382818
CID 17464490
CID 17464490
CID 17472482
CID 17472482
CID 17507233
CID 17507233
CID 24241395
CID 24241395
CID 45837265
CID 45837265

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate (CID 53382812) is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1cccc(F)c1.
What is the InChIKey of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate?
The InChIKey is BEZYDPGHTUPFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-27-21(26)16-10-25(14-5-6-17-18(8-14)29-11-28-17)20(24)15(9-23)19(16)12-3-2-4-13(22)7-12/h2-8,10,19H,11,24H2,1H3.
What are the key properties of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).