3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide

C28H30FN5O3 — CID 72628242

IUPAC3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C28H30FN5O3/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyGTVBFFVPANNLFI-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.15
Rot. Bonds8

About 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide

3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide (PubChem CID 72628242) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide
PubChem CID72628242
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12
InChIInChI=1S/C28H30FN5O3/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32)
InChIKeyGTVBFFVPANNLFI-UHFFFAOYSA-N
XLogP4.15
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[(3-methyl-2H-indazol-4-yl)oxy]propan-1-one
CID 45487308
N-[cyclopropyl(phenyl)methyl]-3-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxyphenyl]-1H-indazole-5-carboxamide
CID 89509786
6-hydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630304
3-benzyl-N-[(4-ethoxyphenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630325
6-hydroxy-3-[(3-methoxyphenyl)methyl]-N-methyl-N-(4-morpholin-4-ylphenyl)-1H-indazole-5-carboxamide
CID 145970991
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(1H-indazol-6-yl)-1H-indazole-5-carboxamide
CID 56591398
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1H-pyrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884797
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(5-methyl-1H-pyrazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884799
N-[4-[2-(dimethylamino)ethoxymethyl]phenyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 145972812
N-(5-(3,5-difluorobenzyl)-1H-indazol-3-yl)-2-methoxy-4-(4-methylpiperazin-1-yl)benzamide
CID 49830780
3-benzyl-6-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methyl-1H-indazole-5-carboxamide
CID 137630347
US10618897, Example 89
CID 130301843

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide (CID 72628242) is 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2ccc(CN3CCN(C)CC3)o2)ccc2[nH]nc(C=Cc3ccc(F)cc3)c12.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide?
The InChIKey is GTVBFFVPANNLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-33-13-15-34(16-14-33)18-22-9-8-21(37-22)17-30-28(35)23-10-12-25-26(27(23)36-2)24(31-32-25)11-5-19-3-6-20(29)7-4-19/h3-12H,13-18H2,1-2H3,(H,30,35)(H,31,32).
What are the key properties of 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide?
3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethenyl]-4-methoxy-N-[[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 72628242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).