6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H21ClFN5O — CID 168995318

IUPAC6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCNc1c(/C=C(/Cl)C=O)ccc(CN2CCN(c3ccc(C#N)cn3)CC2)c1F
InChIInChI=1S/C21H21ClFN5O/c1-25-21-16(10-18(22)14-29)3-4-17(20(21)23)13-27-6-8-28(9-7-27)19-5-2-15(11-24)12-26-19/h2-5,10,12,14,25H,6-9,13H2,1H3/b18-10+
InChIKeyAMVLJEQXRRLELG-VCHYOVAHSA-N
MW413.88 g/mol
LogP3.23
Rot. Bonds6

About 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 168995318) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID168995318
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCNc1c(/C=C(/Cl)C=O)ccc(CN2CCN(c3ccc(C#N)cn3)CC2)c1F
InChIInChI=1S/C21H21ClFN5O/c1-25-21-16(10-18(22)14-29)3-4-17(20(21)23)13-27-6-8-28(9-7-27)19-5-2-15(11-24)12-26-19/h2-5,10,12,14,25H,6-9,13H2,1H3/b18-10+
InChIKeyAMVLJEQXRRLELG-VCHYOVAHSA-N
XLogP3.23
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 168995318) is 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is CNc1c(/C=C(/Cl)C=O)ccc(CN2CCN(c3ccc(C#N)cn3)CC2)c1F.
What is the InChIKey of 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AMVLJEQXRRLELG-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c1-25-21-16(10-18(22)14-29)3-4-17(20(21)23)13-27-6-8-28(9-7-27)19-5-2-15(11-24)12-26-19/h2-5,10,12,14,25H,6-9,13H2,1H3/b18-10+.
What are the key properties of 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 413.88 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[(E)-2-chloro-3-oxoprop-1-enyl]-2-fluoro-3-(methylamino)phenyl]methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 168995318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).