tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

C34H43BF4N4O6 — CID 175122134

IUPACtert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C34H43BF4N4O6/c1-31(2,3)47-30(44)40-15-17-45-26-14-12-22(20-41-26)28(24(19-34(37,38)39)35-48-32(4,5)33(6,7)49-35)21-11-13-25-23(18-21)29(36)42-43(25)27-10-8-9-16-46-27/h11-14,18,20,27H,8-10,15-17,19H2,1-7H3,(H,40,44)/b28-24-
InChIKeyLCVGTONQLLAZFM-COOPMVRXSA-N
MW690.54 g/mol
LogP7.56
Rot. Bonds9

About tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate

tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (PubChem CID 175122134) has the molecular formula C34H43BF4N4O6 and a molecular weight of 690.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
PubChem CID175122134
Molecular FormulaC34H43BF4N4O6
Molecular Weight690.54 g/mol
Exact Mass690.32
IUPAC Nametert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1
InChIInChI=1S/C34H43BF4N4O6/c1-31(2,3)47-30(44)40-15-17-45-26-14-12-22(20-41-26)28(24(19-34(37,38)39)35-48-32(4,5)33(6,7)49-35)21-11-13-25-23(18-21)29(36)42-43(25)27-10-8-9-16-46-27/h11-14,18,20,27H,8-10,15-17,19H2,1-7H3,(H,40,44)/b28-24-
InChIKeyLCVGTONQLLAZFM-COOPMVRXSA-N
XLogP7.56
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.54
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[4-[1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 175353524
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
1-[[5-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropan-1-amine
CID 175194830
[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]carbamic acid
CID 175734972
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]ethyl]carbamate
CID 158163994
N,N-dimethyl-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-enamide
CID 175202855
(3S)-3-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 175784601
(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
CID 167669743
tert-butyl 4-[4-[(Z)-1-[1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]phenoxy]butanoate
CID 157315570
5-[(Z)-1,2-bis(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 154620217
(E)-1-[(3S)-3-methylpyrrolidin-1-yl]-4-[[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]amino]but-2-en-1-one
CID 167660020
N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine
CID 164929767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate (CID 175122134) is tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(/C(=C(/CC(F)(F)F)B2OC(C)(C)C(C)(C)O2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
The InChIKey is LCVGTONQLLAZFM-COOPMVRXSA-N. The full InChI is InChI=1S/C34H43BF4N4O6/c1-31(2,3)47-30(44)40-15-17-45-26-14-12-22(20-41-26)28(24(19-34(37,38)39)35-48-32(4,5)33(6,7)49-35)21-11-13-25-23(18-21)29(36)42-43(25)27-10-8-9-16-46-27/h11-14,18,20,27H,8-10,15-17,19H2,1-7H3,(H,40,44)/b28-24-.
What are the key properties of tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate?
tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate has a molecular weight of 690.54 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate is sourced from PubChem (CID 175122134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).