3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide

C26H31BrFN5O2 — CID 167312565

IUPAC3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1F)c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H31BrFN5O2/c1-3-4-23(31-26(34)20(18-29)17-24-22(28)9-10-25(27)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33/h5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34)
InChIKeyIVSDDVLAEKQCHM-UHFFFAOYSA-N
MW544.47 g/mol
LogP4.17
Rot. Bonds10

About 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide

3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide (PubChem CID 167312565) has the molecular formula C26H31BrFN5O2 and a molecular weight of 544.47 g/mol. Its IUPAC name is 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
PubChem CID167312565
Molecular FormulaC26H31BrFN5O2
Molecular Weight544.47 g/mol
Exact Mass543.16
IUPAC Name3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide
SMILESCCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1F)c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C26H31BrFN5O2/c1-3-4-23(31-26(34)20(18-29)17-24-22(28)9-10-25(27)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33/h5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34)
InChIKeyIVSDDVLAEKQCHM-UHFFFAOYSA-N
XLogP4.17
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?
The IUPAC name of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide (CID 167312565) is 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide.
What is the SMILES notation for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?
The canonical SMILES for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide is CCCC(NC(=O)C(C#N)=Cc1nc(Br)ccc1F)c1ccc(OCCN2CCN(C)CC2)cc1.
What is the InChIKey of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?
The InChIKey is IVSDDVLAEKQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN5O2/c1-3-4-23(31-26(34)20(18-29)17-24-22(28)9-10-25(27)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33/h5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34).
What are the key properties of 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide?
3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide has a molecular weight of 544.47 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide is sourced from PubChem (CID 167312565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).