methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate

C27H22FN3O3 — CID 53382830

IUPACmethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(OCc3ccccc3)c2)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C27H22FN3O3/c1-33-27(32)24-16-31(26(30)23(15-29)25(24)19-9-5-10-20(28)13-19)21-11-6-12-22(14-21)34-17-18-7-3-2-4-8-18/h2-14,16,25H,17,30H2,1H3
InChIKeySYGMRGDKCWCFHM-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.76
Rot. Bonds6

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

methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382830) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382830
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC Namemethyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2cccc(OCc3ccccc3)c2)C(N)=C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C27H22FN3O3/c1-33-27(32)24-16-31(26(30)23(15-29)25(24)19-9-5-10-20(28)13-19)21-11-6-12-22(14-21)34-17-18-7-3-2-4-8-18/h2-14,16,25H,17,30H2,1H3
InChIKeySYGMRGDKCWCFHM-UHFFFAOYSA-N
XLogP4.76
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate (CID 53382830) is methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2cccc(OCc3ccccc3)c2)C(N)=C(C#N)C1c1cccc(F)c1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is SYGMRGDKCWCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-33-27(32)24-16-31(26(30)23(15-29)25(24)19-9-5-10-20(28)13-19)21-11-6-12-22(14-21)34-17-18-7-3-2-4-8-18/h2-14,16,25H,17,30H2,1H3.
What are the key properties of methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(3-fluorophenyl)-1-(3-phenylmethoxyphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).