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

C30H28F4N4O4 — CID 134519334

IUPAC2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl carbamate
SMILESNC(=O)OCCOc1ccc(/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)26-8-4-5-13-41-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)40-14-15-42-29(35)39/h1-3,6-7,9-12,16,18,26H,4-5,8,13-15,17H2,(H2,35,39)/b27-23-
InChIKeyIZRGZEONQBRTRU-VYIQYICTSA-N
MW584.57 g/mol
LogP6.66
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]ethyl carbamate

2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl carbamate (PubChem CID 134519334) 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]ethyl carbamate.

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]ethyl carbamate
PubChem CID134519334
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]ethyl carbamate
SMILESNC(=O)OCCOc1ccc(/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)26-8-4-5-13-41-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)40-14-15-42-29(35)39/h1-3,6-7,9-12,16,18,26H,4-5,8,13-15,17H2,(H2,35,39)/b27-23-
InChIKeyIZRGZEONQBRTRU-VYIQYICTSA-N
XLogP6.66
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]ethyl carbamate?
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]ethyl carbamate (CID 134519334) 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]ethyl carbamate.
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]ethyl carbamate?
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]ethyl carbamate is NC(=O)OCCOc1ccc(/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]ethyl carbamate?
The InChIKey is IZRGZEONQBRTRU-VYIQYICTSA-N. The full InChI is InChI=1S/C30H28F4N4O4/c31-28-22-16-20(9-11-24(22)38(37-28)26-8-4-5-13-41-26)27(23(17-30(32,33)34)19-6-2-1-3-7-19)21-10-12-25(36-18-21)40-14-15-42-29(35)39/h1-3,6-7,9-12,16,18,26H,4-5,8,13-15,17H2,(H2,35,39)/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]ethyl carbamate?
2-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl carbamate has a molecular weight of 584.57 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]ethyl carbamate is sourced from PubChem (CID 134519334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).