4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O6 — CID 87227068

IUPAC4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1nc(C(=O)NCC2(C)CCNCC2)cc(N)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.2C2HF3O2/c1-3-23-15-11(9-17)12(18)8-13(21-15)14(22)20-10-16(2)4-6-19-7-5-16;2*3-2(4,5)1(6)7/h8,19H,3-7,10H2,1-2H3,(H2,18,21)(H,20,22);2*(H,6,7)
InChIKeyPWUBNPCDEGCNFS-UHFFFAOYSA-N
MW545.44 g/mol
LogP2.32
Rot. Bonds5

About 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87227068) has the molecular formula C20H25F6N5O6 and a molecular weight of 545.44 g/mol. Its IUPAC name is 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87227068
Molecular FormulaC20H25F6N5O6
Molecular Weight545.44 g/mol
Exact Mass545.17
IUPAC Name4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCOc1nc(C(=O)NCC2(C)CCNCC2)cc(N)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5O2.2C2HF3O2/c1-3-23-15-11(9-17)12(18)8-13(21-15)14(22)20-10-16(2)4-6-19-7-5-16;2*3-2(4,5)1(6)7/h8,19H,3-7,10H2,1-2H3,(H2,18,21)(H,20,22);2*(H,6,7)
InChIKeyPWUBNPCDEGCNFS-UHFFFAOYSA-N
XLogP2.32
TPSA187.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 52.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 87227068) is 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCOc1nc(C(=O)NCC2(C)CCNCC2)cc(N)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PWUBNPCDEGCNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.2C2HF3O2/c1-3-23-15-11(9-17)12(18)8-13(21-15)14(22)20-10-16(2)4-6-19-7-5-16;2*3-2(4,5)1(6)7/h8,19H,3-7,10H2,1-2H3,(H2,18,21)(H,20,22);2*(H,6,7).
What are the key properties of 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.44 g/mol, XLogP of 2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyano-6-ethoxy-N-[(4-methylpiperidin-4-yl)methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87227068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).