tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate

C38H52BFN4O5 — CID 156792779

IUPACtert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc3c(c2)c(/C=C/B2OC(C)(C)C(C)(C)O2)nn3C2CCCCO2)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H52BFN4O5/c1-36(2,3)47-35(45)43-20-17-28(18-21-43)42(8)25-26-12-14-29(31(40)23-26)27-13-15-33-30(24-27)32(41-44(33)34-11-9-10-22-46-34)16-19-39-48-37(4,5)38(6,7)49-39/h12-16,19,23-24,28,34H,9-11,17-18,20-22,25H2,1-8H3/b19-16+
InChIKeyUBVPADPABVOREL-KNTRCKAVSA-N
MW674.67 g/mol
LogP8.02
Rot. Bonds7

About tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate (PubChem CID 156792779) has the molecular formula C38H52BFN4O5 and a molecular weight of 674.67 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate
PubChem CID156792779
Molecular FormulaC38H52BFN4O5
Molecular Weight674.67 g/mol
Exact Mass674.40
IUPAC Nametert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate
SMILESCN(Cc1ccc(-c2ccc3c(c2)c(/C=C/B2OC(C)(C)C(C)(C)O2)nn3C2CCCCO2)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C38H52BFN4O5/c1-36(2,3)47-35(45)43-20-17-28(18-21-43)42(8)25-26-12-14-29(31(40)23-26)27-13-15-33-30(24-27)32(41-44(33)34-11-9-10-22-46-34)16-19-39-48-37(4,5)38(6,7)49-39/h12-16,19,23-24,28,34H,9-11,17-18,20-22,25H2,1-8H3/b19-16+
InChIKeyUBVPADPABVOREL-KNTRCKAVSA-N
XLogP8.02
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-tert-butyl 3-(4-((Z)-2-cyclobutyl-2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-(3-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-5-yl)vinyl)phenyl)acrylate
CID 89810684
Tert-butyl 4-[5-[1-(4-fluoro-2-methylphenyl)hex-1-enyl]indazol-1-yl]piperidine-1-carboxylate
CID 123948279
tert-butyl (3R,4S)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126485762
tert-butyl (3R,4S)-3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126485826
tert-butyl (3R,4R)-3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]pyrrolidine-1-carboxylate
CID 126485836
Tert-butyl 3-fluoro-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126485925
tert-butyl (3R,4S)-3-fluoro-4-[5-fluoro-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126485967
Tert-butyl 3-fluoro-4-[1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486042
Tert-butyl 3-fluoro-4-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 135273503
Propyl 4-[4-(6-fluoro-1-propylindazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 140053220
5-[(Z)-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 140814334
5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-fluoro-1-(oxan-2-yl)indazole
CID 140814340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate (CID 156792779) is tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate is CN(Cc1ccc(-c2ccc3c(c2)c(/C=C/B2OC(C)(C)C(C)(C)O2)nn3C2CCCCO2)c(F)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
The InChIKey is UBVPADPABVOREL-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H52BFN4O5/c1-36(2,3)47-35(45)43-20-17-28(18-21-43)42(8)25-26-12-14-29(31(40)23-26)27-13-15-33-30(24-27)32(41-44(33)34-11-9-10-22-46-34)16-19-39-48-37(4,5)38(6,7)49-39/h12-16,19,23-24,28,34H,9-11,17-18,20-22,25H2,1-8H3/b19-16+.
What are the key properties of tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate has a molecular weight of 674.67 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-4-[1-(oxan-2-yl)-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]indazol-5-yl]phenyl]methyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 156792779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).