4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene

C26H29F2N5O — CID 145375173

IUPAC4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene
SMILESC=C.CC.CCC/C=C/c1ncc(CNc2nccc(-c3ccc4nonc4c3)c2F)cc1F
InChIInChI=1S/C22H19F2N5O.C2H6.C2H4/c1-2-3-4-5-18-17(23)10-14(12-26-18)13-27-22-21(24)16(8-9-25-22)15-6-7-19-20(11-15)29-30-28-19;2*1-2/h4-12H,2-3,13H2,1H3,(H,25,27);1-2H3;1-2H2/b5-4+;;
InChIKeyZFPFLDBNHBYYNP-SFKRKKMESA-N
MW465.55 g/mol
LogP7.21
Rot. Bonds7

About 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene

4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene (PubChem CID 145375173) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene
PubChem CID145375173
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene
SMILESC=C.CC.CCC/C=C/c1ncc(CNc2nccc(-c3ccc4nonc4c3)c2F)cc1F
InChIInChI=1S/C22H19F2N5O.C2H6.C2H4/c1-2-3-4-5-18-17(23)10-14(12-26-18)13-27-22-21(24)16(8-9-25-22)15-6-7-19-20(11-15)29-30-28-19;2*1-2/h4-12H,2-3,13H2,1H3,(H,25,27);1-2H3;1-2H2/b5-4+;;
InChIKeyZFPFLDBNHBYYNP-SFKRKKMESA-N
XLogP7.21
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene with MolForge

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Launch Full Analysis

Related Compounds

4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 145293582
4-(5-chloro-3-pyridinyl)-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 129033326
ethane;3-fluoro-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]-4-quinolin-6-ylpyridin-2-amine
CID 145375140
3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
CID 145293470
3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033215
3-fluoro-N-[(4-pyridin-4-ylphenyl)methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033216
5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 145293443
1-[4-(4-ethylphenyl)-3-fluorophenyl]-2-fluoro-4-[(E)-pent-1-enyl]-3-(trifluoromethyl)benzene
CID 58953402
5-(2-propan-2-yl-3-pyridinyl)-2,1,3-benzoxadiazole
CID 147243385
5-[[(3-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 129033419
2-fluoro-1-[(E)-pent-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991382
2-fluoro-4-(3-fluoro-2-methoxy-4-pyridinyl)benzaldehyde
CID 114270433

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene?
The IUPAC name of 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene (CID 145375173) is 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene is C=C.CC.CCC/C=C/c1ncc(CNc2nccc(-c3ccc4nonc4c3)c2F)cc1F.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene?
The InChIKey is ZFPFLDBNHBYYNP-SFKRKKMESA-N. The full InChI is InChI=1S/C22H19F2N5O.C2H6.C2H4/c1-2-3-4-5-18-17(23)10-14(12-26-18)13-27-22-21(24)16(8-9-25-22)15-6-7-19-20(11-15)29-30-28-19;2*1-2/h4-12H,2-3,13H2,1H3,(H,25,27);1-2H3;1-2H2/b5-4+;;.
What are the key properties of 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene?
4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene has a molecular weight of 465.55 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene is sourced from PubChem (CID 145375173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).