3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole

C27H19FN4 — CID 145253838

IUPAC3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole
SMILESC#C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C
InChIInChI=1S/C27H19FN4/c1-3-5-22(20-6-4-7-21(28)14-20)23-16-26(30-17(23)2)27-24-15-19(8-9-25(24)31-32-27)18-10-12-29-13-11-18/h1,4-16,30H,2H3,(H,31,32)/b22-5-
InChIKeyKRFRMTLFAOMFGM-IOMHPIHLSA-N
MW418.48 g/mol
LogP6.13
Rot. Bonds4

About 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole

3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole (PubChem CID 145253838) has the molecular formula C27H19FN4 and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole
PubChem CID145253838
Molecular FormulaC27H19FN4
Molecular Weight418.48 g/mol
Exact Mass418.16
IUPAC Name3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole
SMILESC#C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C
InChIInChI=1S/C27H19FN4/c1-3-5-22(20-6-4-7-21(28)14-20)23-16-26(30-17(23)2)27-24-15-19(8-9-25(24)31-32-27)18-10-12-29-13-11-18/h1,4-16,30H,2H3,(H,31,32)/b22-5-
InChIKeyKRFRMTLFAOMFGM-IOMHPIHLSA-N
XLogP6.13
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137114012
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
5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145036747
3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-pyrazin-2-yl-1H-indazole
CID 145036073
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-[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-[5-methyl-4-[(1Z)-1-pyridin-4-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridine
CID 145246762
3-[4-(5-methylthiophen-2-yl)-1H-indol-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137116079
3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(4-methyl-3-pyridinyl)-1H-indazole
CID 137117097

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole?
The IUPAC name of 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) is 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole?
The canonical SMILES for 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole is C#C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]c3ccc(-c4ccncc4)cc23)[nH]c1C.
What is the InChIKey of 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole?
The InChIKey is KRFRMTLFAOMFGM-IOMHPIHLSA-N. The full InChI is InChI=1S/C27H19FN4/c1-3-5-22(20-6-4-7-21(28)14-20)23-16-26(30-17(23)2)27-24-15-19(8-9-25(24)31-32-27)18-10-12-29-13-11-18/h1,4-16,30H,2H3,(H,31,32)/b22-5-.
What are the key properties of 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole?
3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole has a molecular weight of 418.48 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-1-(3-fluorophenyl)but-1-en-3-ynyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 145253838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).