tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate

C41H53F2N7O3 — CID 156792598

IUPACtert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4cc(C)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c(F)c5F)cc34)cn2)CC1
InChIInChI=1S/C41H53F2N7O3/c1-6-46-16-14-31(15-17-46)49-26-29(25-44-49)10-13-35-34-24-33(28(2)23-36(34)50(45-35)37-9-7-8-22-52-37)32-12-11-30(38(42)39(32)43)27-47-18-20-48(21-19-47)40(51)53-41(3,4)5/h10-13,23-26,31,37H,6-9,14-22,27H2,1-5H3/b13-10+
InChIKeyRPQCUXSGJUVUMC-JLHYYAGUSA-N
MW729.92 g/mol
LogP8.07
Rot. Bonds8

About tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792598) has the molecular formula C41H53F2N7O3 and a molecular weight of 729.92 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID156792598
Molecular FormulaC41H53F2N7O3
Molecular Weight729.92 g/mol
Exact Mass729.42
IUPAC Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate
SMILESCCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4cc(C)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c(F)c5F)cc34)cn2)CC1
InChIInChI=1S/C41H53F2N7O3/c1-6-46-16-14-31(15-17-46)49-26-29(25-44-49)10-13-35-34-24-33(28(2)23-36(34)50(45-35)37-9-7-8-22-52-37)32-12-11-30(38(42)39(32)43)27-47-18-20-48(21-19-47)40(51)53-41(3,4)5/h10-13,23-26,31,37H,6-9,14-22,27H2,1-5H3/b13-10+
InChIKeyRPQCUXSGJUVUMC-JLHYYAGUSA-N
XLogP8.07
TPSA80.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.92
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[3-methoxy-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]piperazine-1-carboxylate
CID 156792636
tert-butyl 3-hydroxy-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486014
tert-butyl 4-[4-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-3-[(2S)-4-(2-chloropropanoyl)-2-ethyl-2-methylpiperazin-1-yl]-5-cyanopyrazol-1-yl]piperidine-1-carboxylate
CID 167265827
1-(oxan-2-yl)-3-[2-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]ethenyl]indazol-5-ol
CID 66831605
3-[2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-5-[4-(piperazin-1-ylmethyl)phenyl]-1H-indazole
CID 156501285
tert-butyl 4-[8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-methylsulfonyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 167526322
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
3-fluoro-N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-[1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]ethenyl]indazol-6-yl]sulfanylbenzamide
CID 176891276
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
tert-butyl 4-[5-amino-1-(oxan-2-yl)indazol-6-yl]piperidine-1-carboxylate
CID 126486097
tert-butyl 4-[8-fluoro-5-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate
CID 146251095

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate (CID 156792598) is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate is CCN1CCC(n2cc(/C=C/c3nn(C4CCCCO4)c4cc(C)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c(F)c5F)cc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RPQCUXSGJUVUMC-JLHYYAGUSA-N. The full InChI is InChI=1S/C41H53F2N7O3/c1-6-46-16-14-31(15-17-46)49-26-29(25-44-49)10-13-35-34-24-33(28(2)23-36(34)50(45-35)37-9-7-8-22-52-37)32-12-11-30(38(42)39(32)43)27-47-18-20-48(21-19-47)40(51)53-41(3,4)5/h10-13,23-26,31,37H,6-9,14-22,27H2,1-5H3/b13-10+.
What are the key properties of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 729.92 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-methyl-1-(oxan-2-yl)indazol-5-yl]-2,3-difluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).