tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

C29H33FN6O2 — CID 156792727

IUPACtert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCn1cc(/C=C/c2[nH]nc3c(F)cc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc23)cn1
InChIInChI=1S/C29H33FN6O2/c1-29(2,3)38-28(37)36-13-11-35(12-14-36)19-20-5-8-22(9-6-20)23-15-24-26(32-33-27(24)25(30)16-23)10-7-21-17-31-34(4)18-21/h5-10,15-18H,11-14,19H2,1-4H3,(H,32,33)/b10-7+
InChIKeyTUGGAYKGTFFFIA-JXMROGBWSA-N
MW516.62 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 156792727) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID156792727
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC Nametert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCn1cc(/C=C/c2[nH]nc3c(F)cc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc23)cn1
InChIInChI=1S/C29H33FN6O2/c1-29(2,3)38-28(37)36-13-11-35(12-14-36)19-20-5-8-22(9-6-20)23-15-24-26(32-33-27(24)25(30)16-23)10-7-21-17-31-34(4)18-21/h5-10,15-18H,11-14,19H2,1-4H3,(H,32,33)/b10-7+
InChIKeyTUGGAYKGTFFFIA-JXMROGBWSA-N
XLogP5.33
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-((1H-indazol-5-yl)amino)piperidin-1-yl)methyl)benzyl)carbamate
CID 25009018
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
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
N'-[(4-fluorophenyl)methyl]-N'-[[5-(1H-indazol-5-yl)-3-pyridinyl]methyl]-N,N-dimethylethane-1,2-diamine
CID 11590771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 156792727) is tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is Cn1cc(/C=C/c2[nH]nc3c(F)cc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc23)cn1.
What is the InChIKey of tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is TUGGAYKGTFFFIA-JXMROGBWSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-29(2,3)38-28(37)36-13-11-35(12-14-36)19-20-5-8-22(9-6-20)23-15-24-26(32-33-27(24)25(30)16-23)10-7-21-17-31-34(4)18-21/h5-10,15-18H,11-14,19H2,1-4H3,(H,32,33)/b10-7+.
What are the key properties of tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[7-fluoro-3-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-2H-indazol-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 156792727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).