N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide

C26H25F2N5O3 — CID 170175892

IUPACN-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESC/C=C\C(F)=C/C(F)=C/C(=O)N1CCN(c2ccc(C#N)cc2NC(=O)c2cccnc2OC)CC1
InChIInChI=1S/C26H25F2N5O3/c1-3-5-19(27)15-20(28)16-24(34)33-12-10-32(11-13-33)23-8-7-18(17-29)14-22(23)31-25(35)21-6-4-9-30-26(21)36-2/h3-9,14-16H,10-13H2,1-2H3,(H,31,35)/b5-3-,19-15+,20-16-
InChIKeyMVJLXPGQZDNJNY-KZFXQGCESA-N
MW493.51 g/mol
LogP4.15
Rot. Bonds7

About N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide

N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (PubChem CID 170175892) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
PubChem CID170175892
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC NameN-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESC/C=C\C(F)=C/C(F)=C/C(=O)N1CCN(c2ccc(C#N)cc2NC(=O)c2cccnc2OC)CC1
InChIInChI=1S/C26H25F2N5O3/c1-3-5-19(27)15-20(28)16-24(34)33-12-10-32(11-13-33)23-8-7-18(17-29)14-22(23)31-25(35)21-6-4-9-30-26(21)36-2/h3-9,14-16H,10-13H2,1-2H3,(H,31,35)/b5-3-,19-15+,20-16-
InChIKeyMVJLXPGQZDNJNY-KZFXQGCESA-N
XLogP4.15
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 151665473
N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 151138887
N-[5-cyano-2-[4-[(5-methoxy-2-pyridinyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
CID 149264745
N-(5-cyano-2-methylphenyl)-2-methoxypyridine-3-carboxamide
CID 62060853
N-(3-cyanophenyl)-2-methoxypyridine-3-carboxamide
CID 55023858
N-(2,4-difluorophenyl)-2-methoxypyridine-3-carboxamide
CID 2819487
2-ethoxy-N-[2-(4-methylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 18189885
N-(3-acetamido-2-methylphenyl)-2-methoxypyridine-3-carboxamide
CID 33241731
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-cyano-2-fluorobenzamide
CID 17066142
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522
N-(2-bromophenyl)-2-methoxypyridine-3-carboxamide
CID 55023834

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (CID 170175892) is N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is C/C=C\C(F)=C/C(F)=C/C(=O)N1CCN(c2ccc(C#N)cc2NC(=O)c2cccnc2OC)CC1.
What is the InChIKey of N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is MVJLXPGQZDNJNY-KZFXQGCESA-N. The full InChI is InChI=1S/C26H25F2N5O3/c1-3-5-19(27)15-20(28)16-24(34)33-12-10-32(11-13-33)23-8-7-18(17-29)14-22(23)31-25(35)21-6-4-9-30-26(21)36-2/h3-9,14-16H,10-13H2,1-2H3,(H,31,35)/b5-3-,19-15+,20-16-.
What are the key properties of N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 493.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-[(2Z,4E,6Z)-3,5-difluoroocta-2,4,6-trienoyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 170175892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).