2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid

C30H28F4N4O4 — CID 134519298

IUPAC2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C30H28F4N4O4/c31-28-22-16-20(9-11-24(22)38(37-28)26-8-4-5-14-42-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)41-15-13-35-29(39)40/h1-3,6-7,9-12,16,18,26,35H,4-5,8,13-15,17H2,(H,39,40)/b27-23-
InChIKeyWIVIXNZWDCLPKT-VYIQYICTSA-N
MW584.57 g/mol
LogP6.83
Rot. Bonds9

About 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid

2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid (PubChem CID 134519298) has the molecular formula C30H28F4N4O4 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid
PubChem CID134519298
Molecular FormulaC30H28F4N4O4
Molecular Weight584.57 g/mol
Exact Mass584.20
IUPAC Name2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C30H28F4N4O4/c31-28-22-16-20(9-11-24(22)38(37-28)26-8-4-5-14-42-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)41-15-13-35-29(39)40/h1-3,6-7,9-12,16,18,26,35H,4-5,8,13-15,17H2,(H,39,40)/b27-23-
InChIKeyWIVIXNZWDCLPKT-VYIQYICTSA-N
XLogP6.83
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid?
The IUPAC name of 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid (CID 134519298) is 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid.
What is the SMILES notation for 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid?
The canonical SMILES for 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid is O=C(O)NCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid?
The InChIKey is WIVIXNZWDCLPKT-VYIQYICTSA-N. The full InChI is InChI=1S/C30H28F4N4O4/c31-28-22-16-20(9-11-24(22)38(37-28)26-8-4-5-14-42-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)41-15-13-35-29(39)40/h1-3,6-7,9-12,16,18,26,35H,4-5,8,13-15,17H2,(H,39,40)/b27-23-.
What are the key properties of 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid?
2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid has a molecular weight of 584.57 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylcarbamic acid is sourced from PubChem (CID 134519298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).