1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine

C31H37FN8 — CID 166803553

IUPAC1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine
SMILESCc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn(C5CCNCC5)c43)c2F)c1C
InChIInChI=1S/C31H37FN8/c1-17-12-24-22(13-34-37-24)26(19(17)3)25-18(2)11-21-28(27(25)32)36-30(39-15-31(4,16-39)38(5)6)23-14-35-40(29(21)23)20-7-9-33-10-8-20/h11-14,20,33H,7-10,15-16H2,1-6H3,(H,34,37)
InChIKeyJRFUSJYKAUPMLE-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.26
Rot. Bonds4

About 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine

1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine (PubChem CID 166803553) has the molecular formula C31H37FN8 and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine.

Molecular Properties

Compound Name1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine
PubChem CID166803553
Molecular FormulaC31H37FN8
Molecular Weight540.69 g/mol
Exact Mass540.31
IUPAC Name1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine
SMILESCc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn(C5CCNCC5)c43)c2F)c1C
InChIInChI=1S/C31H37FN8/c1-17-12-24-22(13-34-37-24)26(19(17)3)25-18(2)11-21-28(27(25)32)36-30(39-15-31(4,16-39)38(5)6)23-14-35-40(29(21)23)20-7-9-33-10-8-20/h11-14,20,33H,7-10,15-16H2,1-6H3,(H,34,37)
InChIKeyJRFUSJYKAUPMLE-UHFFFAOYSA-N
XLogP5.26
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine with MolForge

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Related Compounds

6-[(6~{S},8~{R})-7-[(1-fluoranylcyclopropyl)methyl]-8-methyl-2,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]-~{N}-[1-(3-fluoranylpropyl)azetidin-3-yl]pyridin-3-amine
CID 134453448
5-[(5S,7R)-3-fluoranyl-7-(2-methylpyridin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]quinolin-2-amine
CID 156022479
7-(2,6-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 44187005
7-(2-Fluoro-4-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1h-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836539
7-(2,3-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836748
7-(2,5-difluoro-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 49836749
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087
7-[4-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,6-difluorophenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837300
US10485800, Cmpd ID FS
CID 54765268
6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]-N-piperidin-4-ylpyrazin-2-amine
CID 67959617
1-[6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 67959736
US10131663, Example 29
CID 134453532

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine?
The IUPAC name of 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine (CID 166803553) is 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine.
What is the SMILES notation for 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine?
The canonical SMILES for 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine is Cc1cc2[nH]ncc2c(-c2c(C)cc3c(nc(N4CC(C)(N(C)C)C4)c4cnn(C5CCNCC5)c43)c2F)c1C.
What is the InChIKey of 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine?
The InChIKey is JRFUSJYKAUPMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8/c1-17-12-24-22(13-34-37-24)26(19(17)3)25-18(2)11-21-28(27(25)32)36-30(39-15-31(4,16-39)38(5)6)23-14-35-40(29(21)23)20-7-9-33-10-8-20/h11-14,20,33H,7-10,15-16H2,1-6H3,(H,34,37).
What are the key properties of 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine?
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine has a molecular weight of 540.69 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(5,6-dimethyl-1H-indazol-4-yl)-6-fluoro-8-methyl-1-piperidin-4-ylpyrazolo[4,5-c]quinolin-4-yl]-N,N,3-trimethylazetidin-3-amine is sourced from PubChem (CID 166803553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).