(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide

C29H27FN4 — CID 141471325

IUPAC(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide
SMILES[H]/N=C(N)/C=C/Cc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C29H27FN4/c30-29-24-18-23(16-17-25(24)33-34-29)28(22-14-12-19(13-15-22)6-4-11-26(31)32)27(21-9-5-10-21)20-7-2-1-3-8-20/h1-4,7-8,11-18,21H,5-6,9-10H2,(H3,31,32)(H,33,34)/b11-4+,28-27-
InChIKeyQRPFNEHVNYYRMD-JKALPMPLSA-N
MW450.56 g/mol
LogP6.50
Rot. Bonds7

About (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide

(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide (PubChem CID 141471325) has the molecular formula C29H27FN4 and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide.

Molecular Properties

Compound Name(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide
PubChem CID141471325
Molecular FormulaC29H27FN4
Molecular Weight450.56 g/mol
Exact Mass450.22
IUPAC Name(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide
SMILES[H]/N=C(N)/C=C/Cc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C29H27FN4/c30-29-24-18-23(16-17-25(24)33-34-29)28(22-14-12-19(13-15-22)6-4-11-26(31)32)27(21-9-5-10-21)20-7-2-1-3-8-20/h1-4,7-8,11-18,21H,5-6,9-10H2,(H3,31,32)(H,33,34)/b11-4+,28-27-
InChIKeyQRPFNEHVNYYRMD-JKALPMPLSA-N
XLogP6.50
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-1H-indazol-3-amine
CID 11492186
(E)-3-(4-((E)-2-cyclobutyl-1-(3-fluoro-1H-indazol-5-yl)-2-phenylvinyl)phenyl)acrylic acid
CID 66793273
3-phenyl-1H-indazole
CID 300385
6-Fluoro-3-phenyl-1H-indazole
CID 164611597
3-(3,4-difluorophenyl)-6-(trifluoromethyl)-1H-indazole
CID 137637063
5-Methyl-3-phenyl-1H-indazole
CID 610412
6-phenyl-3-[(E)-2-phenylethenyl]-1H-indazole
CID 21877357
6-(1-phenylethenyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 21877418
3-[1-[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]ethenyl]aniline
CID 21877483
5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-amine
CID 44134265
3-methyl-5-[2-(trifluoromethyl)phenyl]-2H-indazole
CID 90645456
3,4,6-triphenyl-1H-indazole-5-carbonitrile
CID 134132348

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The IUPAC name of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide (CID 141471325) is (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide.
What is the SMILES notation for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The canonical SMILES for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide is [H]/N=C(N)/C=C/Cc1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
The InChIKey is QRPFNEHVNYYRMD-JKALPMPLSA-N. The full InChI is InChI=1S/C29H27FN4/c30-29-24-18-23(16-17-25(24)33-34-29)28(22-14-12-19(13-15-22)6-4-11-26(31)32)27(21-9-5-10-21)20-7-2-1-3-8-20/h1-4,7-8,11-18,21H,5-6,9-10H2,(H3,31,32)(H,33,34)/b11-4+,28-27-.
What are the key properties of (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide?
(E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide has a molecular weight of 450.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]but-2-enimidamide is sourced from PubChem (CID 141471325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).