1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine

C30H28FN5 — CID 145252224

IUPAC1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine
SMILESC=C/N=C(\c1cc(F)cc(CCCC)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C
InChIInChI=1S/C30H28FN5/c1-4-6-7-20-14-23(16-24(31)15-20)29(33-5-2)25-18-28(34-19(25)3)30-26-17-22(8-9-27(26)35-36-30)21-10-12-32-13-11-21/h5,8-18,34H,2,4,6-7H2,1,3H3,(H,35,36)/b33-29+
InChIKeyKVAOSENDJKBKPO-XPXRSFDGSA-N
MW477.59 g/mol
LogP7.39
Rot. Bonds8

About 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine

1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine (PubChem CID 145252224) has the molecular formula C30H28FN5 and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine.

Molecular Properties

Compound Name1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine
PubChem CID145252224
Molecular FormulaC30H28FN5
Molecular Weight477.59 g/mol
Exact Mass477.23
IUPAC Name1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine
SMILESC=C/N=C(\c1cc(F)cc(CCCC)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C
InChIInChI=1S/C30H28FN5/c1-4-6-7-20-14-23(16-24(31)15-20)29(33-5-2)25-18-28(34-19(25)3)30-26-17-22(8-9-27(26)35-36-30)21-10-12-32-13-11-21/h5,8-18,34H,2,4,6-7H2,1,3H3,(H,35,36)/b33-29+
InChIKeyKVAOSENDJKBKPO-XPXRSFDGSA-N
XLogP7.39
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole
CID 145253838
N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145253733
3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253693
N-[[5-[3-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 145253666
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137086946
3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
CID 145036547
3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 145254212
N-[5-[3-[4-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide
CID 161452465
5-(5-butyl-1H-1,2,4-triazol-3-yl)-3-(4-fluorophenyl)-1H-indazole
CID 21092522
3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253695
3-[3-[2-[5-(5-ethyl-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252239
ethane;(3E,5E)-5-[3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145254182

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine?
The IUPAC name of 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine (CID 145252224) is 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine.
What is the SMILES notation for 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine?
The canonical SMILES for 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine is C=C/N=C(\c1cc(F)cc(CCCC)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C.
What is the InChIKey of 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine?
The InChIKey is KVAOSENDJKBKPO-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H28FN5/c1-4-6-7-20-14-23(16-24(31)15-20)29(33-5-2)25-18-28(34-19(25)3)30-26-17-22(8-9-27(26)35-36-30)21-10-12-32-13-11-21/h5,8-18,34H,2,4,6-7H2,1,3H3,(H,35,36)/b33-29+.
What are the key properties of 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine?
1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine has a molecular weight of 477.59 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-5-fluorophenyl)-N-ethenyl-1-[2-methyl-5-(5-pyridin-4-yl-1H-indazol-3-yl)-1H-pyrrol-3-yl]methanimine is sourced from PubChem (CID 145252224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).