tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate

C33H32ClFN8O3 — CID 172525085

IUPACtert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)cn2)CC1
InChIInChI=1S/C33H32ClFN8O3/c1-33(2,3)46-32(45)43-27-7-5-6-26(22(27)17-37-43)42-28-15-24(34)25(35)14-21(28)23-19-41(38-30(23)31(42)44)18-20-8-9-29(36-16-20)40-12-10-39(4)11-13-40/h5-9,14-17,19H,10-13,18H2,1-4H3
InChIKeyHTKNSJHCFGVLBR-UHFFFAOYSA-N
MW643.12 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate

tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate (PubChem CID 172525085) has the molecular formula C33H32ClFN8O3 and a molecular weight of 643.12 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
PubChem CID172525085
Molecular FormulaC33H32ClFN8O3
Molecular Weight643.12 g/mol
Exact Mass642.23
IUPAC Nametert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
SMILESCN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)cn2)CC1
InChIInChI=1S/C33H32ClFN8O3/c1-33(2,3)46-32(45)43-27-7-5-6-26(22(27)17-37-43)42-28-15-24(34)25(35)14-21(28)23-19-41(38-30(23)31(42)44)18-20-8-9-29(36-16-20)40-12-10-39(4)11-13-40/h5-9,14-17,19H,10-13,18H2,1-4H3
InChIKeyHTKNSJHCFGVLBR-UHFFFAOYSA-N
XLogP5.46
TPSA103.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.12
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate with MolForge

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Related Compounds

7-Chloro-2-ethyl-5-pyrazin-2-ylpyrazolo[3,4-c]quinolin-4-one
CID 172525317
US11596639, Example 741
CID 137376223
8-[[5-Chloro-2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide
CID 10289751
tert-butyl N-[1-[[7-[(5-chloro-3-fluoropyridine-2-carbonyl)amino]-4-(1,3,5-trimethylpyrazolo[4,5-d]pyrimidin-7-yl)quinolin-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 170560272
4-amino-7-chloro-1-methyl-N-(3-methyl-2-oxoimidazolidin-1-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 171823677
7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-c]quinolin-4-one
CID 172525145
Tert-butyl 4-[7-chloro-8-fluoro-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate
CID 172525179
Tert-butyl 4-(7-chloro-8-fluoro-1-methyl-4-oxoimidazo[4,5-c]quinolin-5-yl)indazole-1-carboxylate
CID 172525219
Tert-butyl 4-[[4-(4-chloro-2,5-difluorophenyl)-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazole-3-carbonyl]amino]indazole-1-carboxylate
CID 172525367
7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]pyrazolo[3,4-c]quinolin-4-one
CID 172525420
7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]pyrazolo[3,4-c]quinolin-4-one
CID 172525490
12-(2-Benzyl-3-chloro-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl)-3-methyl-9-[3-(trifluoromethyl)-2-pyridinyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 175503837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate (CID 172525085) is tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate is CN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5c3cnn5C(=O)OC(C)(C)C)c3cc(Cl)c(F)cc43)cn2)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
The InChIKey is HTKNSJHCFGVLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN8O3/c1-33(2,3)46-32(45)43-27-7-5-6-26(22(27)17-37-43)42-28-15-24(34)25(35)14-21(28)23-19-41(38-30(23)31(42)44)18-20-8-9-29(36-16-20)40-12-10-39(4)11-13-40/h5-9,14-17,19H,10-13,18H2,1-4H3.
What are the key properties of tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate?
tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate has a molecular weight of 643.12 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-8-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-4-oxopyrazolo[3,4-c]quinolin-5-yl]indazole-1-carboxylate is sourced from PubChem (CID 172525085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).