tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

C35H44FN7O2 — CID 156792785

IUPACtert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCN1CCC(n2cc(/C=C/c3n[nH]c4cc(F)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C35H44FN7O2/c1-5-40-14-12-28(13-15-40)43-24-26(22-37-43)8-11-32-30-20-29(31(36)21-33(30)39-38-32)27-9-6-25(7-10-27)23-41-16-18-42(19-17-41)34(44)45-35(2,3)4/h6-11,20-22,24,28H,5,12-19,23H2,1-4H3,(H,38,39)/b11-8+
InChIKeyGRMTVVIERUAHMZ-DHZHZOJOSA-N
MW613.78 g/mol
LogP6.45
Rot. Bonds7

About tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792785) has the molecular formula C35H44FN7O2 and a molecular weight of 613.78 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID156792785
Molecular FormulaC35H44FN7O2
Molecular Weight613.78 g/mol
Exact Mass613.35
IUPAC Nametert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCN1CCC(n2cc(/C=C/c3n[nH]c4cc(F)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)cc34)cn2)CC1
InChIInChI=1S/C35H44FN7O2/c1-5-40-14-12-28(13-15-40)43-24-26(22-37-43)8-11-32-30-20-29(31(36)21-33(30)39-38-32)27-9-6-25(7-10-27)23-41-16-18-42(19-17-41)34(44)45-35(2,3)4/h6-11,20-22,24,28H,5,12-19,23H2,1-4H3,(H,38,39)/b11-8+
InChIKeyGRMTVVIERUAHMZ-DHZHZOJOSA-N
XLogP6.45
TPSA82.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
tert-butyl 4-[3-methyl-2-oxo-8-(1H-pyrazol-4-yl)imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 162662197
tert-butyl 4-[2-oxo-8-(1H-pyrazol-4-yl)-3H-imidazo[4,5-c]quinolin-1-yl]piperidine-1-carboxylate
CID 162667812
tert-butyl (3-((3-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25008847
1-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 137088047
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 137088117
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 137116836
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 163790002
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-[1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyrazol-3-yl]-2-fluorobenzonitrile
CID 166611543
tert-butyl 4-[3-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]amino]-6-(4-methylpiperazin-1-yl)indazol-1-yl]piperidine-1-carboxylate
CID 177383197
tert-butyl 2-(2,6-dimethylphenyl)-3-(1H-indazol-5-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 145744930
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233

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-fluoro-1H-indazol-5-yl]phenyl]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-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 156792785) is tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]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-fluoro-1H-indazol-5-yl]phenyl]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-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is CCN1CCC(n2cc(/C=C/c3n[nH]c4cc(F)c(-c5ccc(CN6CCN(C(=O)OC(C)(C)C)CC6)cc5)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-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GRMTVVIERUAHMZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H44FN7O2/c1-5-40-14-12-28(13-15-40)43-24-26(22-37-43)8-11-32-30-20-29(31(36)21-33(30)39-38-32)27-9-6-25(7-10-27)23-41-16-18-42(19-17-41)34(44)45-35(2,3)4/h6-11,20-22,24,28H,5,12-19,23H2,1-4H3,(H,38,39)/b11-8+.
What are the key properties of tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[3-[(E)-2-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 613.78 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluoro-1H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).