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

C28H24ClFN8O — CID 172525145

IUPAC7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-c]quinolin-4-one
SMILESCN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5[nH]ncc35)c3cc(Cl)c(F)cc43)cn2)CC1
InChIInChI=1S/C28H24ClFN8O/c1-35-7-9-36(10-8-35)26-6-5-17(13-31-26)15-37-16-20-18-11-22(30)21(29)12-25(18)38(28(39)27(20)34-37)24-4-2-3-23-19(24)14-32-33-23/h2-6,11-14,16H,7-10,15H2,1H3,(H,32,33)
InChIKeyUOJCDEBCJSQULR-UHFFFAOYSA-N
MW543.01 g/mol
LogP4.20
Rot. Bonds4

About 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

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 (PubChem CID 172525145) has the molecular formula C28H24ClFN8O and a molecular weight of 543.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-c]quinolin-4-one
PubChem CID172525145
Molecular FormulaC28H24ClFN8O
Molecular Weight543.01 g/mol
Exact Mass542.17
IUPAC Name7-chloro-8-fluoro-5-(1H-indazol-4-yl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]pyrazolo[3,4-c]quinolin-4-one
SMILESCN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5[nH]ncc35)c3cc(Cl)c(F)cc43)cn2)CC1
InChIInChI=1S/C28H24ClFN8O/c1-35-7-9-36(10-8-35)26-6-5-17(13-31-26)15-37-16-20-18-11-22(30)21(29)12-25(18)38(28(39)27(20)34-37)24-4-2-3-23-19(24)14-32-33-23/h2-6,11-14,16H,7-10,15H2,1H3,(H,32,33)
InChIKeyUOJCDEBCJSQULR-UHFFFAOYSA-N
XLogP4.20
TPSA87.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(Cn3cc4c(n3)c(=O)n(-c3cccc5[nH]ncc35)c3cc(Cl)c(F)cc43)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is UOJCDEBCJSQULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8O/c1-35-7-9-36(10-8-35)26-6-5-17(13-31-26)15-37-16-20-18-11-22(30)21(29)12-25(18)38(28(39)27(20)34-37)24-4-2-3-23-19(24)14-32-33-23/h2-6,11-14,16H,7-10,15H2,1H3,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 543.01 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).