1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine

C20H25FN4 — CID 154654936

IUPAC1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine
SMILESC=C/C(CC1CCNCC1F)=N\C(=C/C)c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C20H25FN4/c1-4-16(10-14-8-9-22-12-18(14)21)23-19(5-2)15-6-7-20-17(11-15)13(3)24-25-20/h4-7,11,14,18,22H,1,8-10,12H2,2-3H3,(H,24,25)/b19-5-,23-16+
InChIKeyVKLLUFLGSALGRK-QKSOBGLVSA-N
MW340.45 g/mol
LogP4.20
Rot. Bonds5

About 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine

1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine (PubChem CID 154654936) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine.

Molecular Properties

Compound Name1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine
PubChem CID154654936
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC Name1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine
SMILESC=C/C(CC1CCNCC1F)=N\C(=C/C)c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C20H25FN4/c1-4-16(10-14-8-9-22-12-18(14)21)23-19(5-2)15-6-7-20-17(11-15)13(3)24-25-20/h4-7,11,14,18,22H,1,8-10,12H2,2-3H3,(H,24,25)/b19-5-,23-16+
InChIKeyVKLLUFLGSALGRK-QKSOBGLVSA-N
XLogP4.20
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-4-(3-methyl-1H-indazol-5-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 24959105
3-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-1H-indazole
CID 9996081
3-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo(4,3-c)pyridine
CID 16671966
5-(3-benzylpyrrolidin-3-yl)-1H-indazole
CID 44231144
3-(2-((dimethylamino)methyl)cyclopropyl)-1H-indazole-5-carbonitrile
CID 9834659
5-[4-(4-Benzyl-piperidin-1-yl)-but-1-ynyl]-1H-indazole
CID 10688762
4-methyl-3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazole-5-carbonitrile
CID 46886394
4-(1H-indazol-5-yl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 68995479
3-(1-propylpiperidin-4-yl)-2H-indazole
CID 71463194
rac-2-Methyl-4-(3-methyl-1H-indazol-5-yl)-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51349315
3-(2-fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CID 7426764
3-(3-fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo(4,3-c)pyridine
CID 44383839

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine?
The IUPAC name of 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine (CID 154654936) is 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine.
What is the SMILES notation for 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine?
The canonical SMILES for 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine is C=C/C(CC1CCNCC1F)=N\C(=C/C)c1ccc2n[nH]c(C)c2c1.
What is the InChIKey of 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine?
The InChIKey is VKLLUFLGSALGRK-QKSOBGLVSA-N. The full InChI is InChI=1S/C20H25FN4/c1-4-16(10-14-8-9-22-12-18(14)21)23-19(5-2)15-6-7-20-17(11-15)13(3)24-25-20/h4-7,11,14,18,22H,1,8-10,12H2,2-3H3,(H,24,25)/b19-5-,23-16+.
What are the key properties of 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine?
1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine has a molecular weight of 340.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropiperidin-4-yl)-N-[(Z)-1-(3-methyl-2H-indazol-5-yl)prop-1-enyl]but-3-en-2-imine is sourced from PubChem (CID 154654936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).