N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine

C47H53F2N11O2 — CID 170274900

IUPACN-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine
SMILESCNCc1nn(C)c2ccc(-c3cc(F)ccc3OCCc3c(CN(C)CCc4nnc5ccc(-c6ccc(F)cc6OCCc6c(C)nn(C)c6C)cn45)nn(C)c3C)cc12
InChIInChI=1S/C47H53F2N11O2/c1-29-36(30(2)57(6)53-29)18-21-62-45-25-35(49)11-13-38(45)33-10-16-46-51-52-47(60(46)27-33)17-20-56(5)28-42-37(31(3)58(7)55-42)19-22-61-44-15-12-34(48)24-39(44)32-9-14-43-40(23-32)41(26-50-4)54-59(43)8/h9-16,23-25,27,50H,17-22,26,28H2,1-8H3
InChIKeyALTNJUATASGFQE-UHFFFAOYSA-N
MW842.01 g/mol
LogP7.26
Rot. Bonds17

About N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine

N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine (PubChem CID 170274900) has the molecular formula C47H53F2N11O2 and a molecular weight of 842.01 g/mol. Its IUPAC name is N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine
PubChem CID170274900
Molecular FormulaC47H53F2N11O2
Molecular Weight842.01 g/mol
Exact Mass841.44
IUPAC NameN-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine
SMILESCNCc1nn(C)c2ccc(-c3cc(F)ccc3OCCc3c(CN(C)CCc4nnc5ccc(-c6ccc(F)cc6OCCc6c(C)nn(C)c6C)cn45)nn(C)c3C)cc12
InChIInChI=1S/C47H53F2N11O2/c1-29-36(30(2)57(6)53-29)18-21-62-45-25-35(49)11-13-38(45)33-10-16-46-51-52-47(60(46)27-33)17-20-56(5)28-42-37(31(3)58(7)55-42)19-22-61-44-15-12-34(48)24-39(44)32-9-14-43-40(23-32)41(26-50-4)54-59(43)8/h9-16,23-25,27,50H,17-22,26,28H2,1-8H3
InChIKeyALTNJUATASGFQE-UHFFFAOYSA-N
XLogP7.26
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine?
The IUPAC name of N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine (CID 170274900) is N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine.
What is the SMILES notation for N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine?
The canonical SMILES for N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine is CNCc1nn(C)c2ccc(-c3cc(F)ccc3OCCc3c(CN(C)CCc4nnc5ccc(-c6ccc(F)cc6OCCc6c(C)nn(C)c6C)cn45)nn(C)c3C)cc12.
What is the InChIKey of N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine?
The InChIKey is ALTNJUATASGFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F2N11O2/c1-29-36(30(2)57(6)53-29)18-21-62-45-25-35(49)11-13-38(45)33-10-16-46-51-52-47(60(46)27-33)17-20-56(5)28-42-37(31(3)58(7)55-42)19-22-61-44-15-12-34(48)24-39(44)32-9-14-43-40(23-32)41(26-50-4)54-59(43)8/h9-16,23-25,27,50H,17-22,26,28H2,1-8H3.
What are the key properties of N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine?
N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine has a molecular weight of 842.01 g/mol, XLogP of 7.26, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[4-fluoro-2-[1-methyl-3-(methylaminomethyl)indazol-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]methyl]-2-[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N-methylethanamine is sourced from PubChem (CID 170274900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).