dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H31FN4O5 — CID 168643561

IUPACdimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2OCC2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H31FN4O5/c1-33-14-12-18(13-15-33)17-39-26-21(30)10-7-11-22(26)34-25(29(36)38-3)24(28(35)37-2)23(20(16-31)27(34)32)19-8-5-4-6-9-19/h4-11,18,23H,12-15,17,32H2,1-3H3
InChIKeyDRDLMORMSBHMFI-UHFFFAOYSA-N
MW534.59 g/mol
LogP3.44
Rot. Bonds7

About dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643561) has the molecular formula C29H31FN4O5 and a molecular weight of 534.59 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643561
Molecular FormulaC29H31FN4O5
Molecular Weight534.59 g/mol
Exact Mass534.23
IUPAC Namedimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2OCC2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H31FN4O5/c1-33-14-12-18(13-15-33)17-39-26-21(30)10-7-11-22(26)34-25(29(36)38-3)24(28(35)37-2)23(20(16-31)27(34)32)19-8-5-4-6-9-19/h4-11,18,23H,12-15,17,32H2,1-3H3
InChIKeyDRDLMORMSBHMFI-UHFFFAOYSA-N
XLogP3.44
TPSA118.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643561) is dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(F)c2OCC2CCN(C)CC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is DRDLMORMSBHMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5/c1-33-14-12-18(13-15-33)17-39-26-21(30)10-7-11-22(26)34-25(29(36)38-3)24(28(35)37-2)23(20(16-31)27(34)32)19-8-5-4-6-9-19/h4-11,18,23H,12-15,17,32H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 534.59 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).