1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

C22H27F2N5O — CID 169205397

IUPAC1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)N(C)c2ccc(C(F)(F)C=C)cn2)CC1
InChIInChI=1S/C22H27F2N5O/c1-6-11-25-21(29-14-12-28(13-15-29)20(30)7-2)17(4)27(5)19-10-9-18(16-26-19)22(23,24)8-3/h6-11,16H,2-4,12-15H2,1,5H3/b11-6-,25-21-
InChIKeyIJVZJRKXVQACLM-MWBNPKDOSA-N
MW415.49 g/mol
LogP3.57
Rot. Bonds7

About 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 169205397) has the molecular formula C22H27F2N5O and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID169205397
Molecular FormulaC22H27F2N5O
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)N(C)c2ccc(C(F)(F)C=C)cn2)CC1
InChIInChI=1S/C22H27F2N5O/c1-6-11-25-21(29-14-12-28(13-15-29)20(30)7-2)17(4)27(5)19-10-9-18(16-26-19)22(23,24)8-3/h6-11,16H,2-4,12-15H2,1,5H3/b11-6-,25-21-
InChIKeyIJVZJRKXVQACLM-MWBNPKDOSA-N
XLogP3.57
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one (CID 169205397) is 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(/C(=N\C=C/C)C(=C)N(C)c2ccc(C(F)(F)C=C)cn2)CC1.
What is the InChIKey of 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IJVZJRKXVQACLM-MWBNPKDOSA-N. The full InChI is InChI=1S/C22H27F2N5O/c1-6-11-25-21(29-14-12-28(13-15-29)20(30)7-2)17(4)27(5)19-10-9-18(16-26-19)22(23,24)8-3/h6-11,16H,2-4,12-15H2,1,5H3/b11-6-,25-21-.
What are the key properties of 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 415.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[1-[[5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]-methylamino]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 169205397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).