1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine

C48H53FN12O — CID 168978546

IUPAC1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1cc(-c2cc3cn(C)nc3cc2OCCc2cc(-c3cc(F)c4nn(C)cc4c3)nc3ncc(N4CCC(N(C)C)C4)cc23)nc2ncc(N3C[C@H](C)N(C)[C@@H](C)C3)cc12
InChIInChI=1S/C48H53FN12O/c1-28-13-44(53-47-38(28)18-37(22-50-47)61-23-29(2)59(8)30(3)24-61)40-15-33-25-57(6)54-43(33)20-45(40)62-12-10-31-17-42(32-14-34-26-58(7)55-46(34)41(49)16-32)52-48-39(31)19-36(21-51-48)60-11-9-35(27-60)56(4)5/h13-22,25-26,29-30,35H,9-12,23-24,27H2,1-8H3/t29-,30-,35?/m0/s1
InChIKeyGTUPANWCJOWCGT-ATWHQSCISA-N
MW833.03 g/mol
LogP7.42
Rot. Bonds9

About 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine

1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 168978546) has the molecular formula C48H53FN12O and a molecular weight of 833.03 g/mol. Its IUPAC name is 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID168978546
Molecular FormulaC48H53FN12O
Molecular Weight833.03 g/mol
Exact Mass832.44
IUPAC Name1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1cc(-c2cc3cn(C)nc3cc2OCCc2cc(-c3cc(F)c4nn(C)cc4c3)nc3ncc(N4CCC(N(C)C)C4)cc23)nc2ncc(N3C[C@H](C)N(C)[C@@H](C)C3)cc12
InChIInChI=1S/C48H53FN12O/c1-28-13-44(53-47-38(28)18-37(22-50-47)61-23-29(2)59(8)30(3)24-61)40-15-33-25-57(6)54-43(33)20-45(40)62-12-10-31-17-42(32-14-34-26-58(7)55-46(34)41(49)16-32)52-48-39(31)19-36(21-51-48)60-11-9-35(27-60)56(4)5/h13-22,25-26,29-30,35H,9-12,23-24,27H2,1-8H3/t29-,30-,35?/m0/s1
InChIKeyGTUPANWCJOWCGT-ATWHQSCISA-N
XLogP7.42
TPSA109.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.03
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879519
US10457677, Example 36
CID 122589382
US10457677, Example 14
CID 122589424
US10457677, Example 24
CID 122589434
US10457677, Example 16
CID 122589436
US10457677, Example 27
CID 122589447
US10457677, Example 107
CID 134325510
US10457677, Example 113
CID 134325514
US10457677, Example 108
CID 134325538
US10457677, Example 204
CID 134325540
US10457677, Example 66
CID 134325564
US10457677, Example 11
CID 134325583

Frequently Asked Questions

What is the IUPAC name of 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 168978546) is 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is Cc1cc(-c2cc3cn(C)nc3cc2OCCc2cc(-c3cc(F)c4nn(C)cc4c3)nc3ncc(N4CCC(N(C)C)C4)cc23)nc2ncc(N3C[C@H](C)N(C)[C@@H](C)C3)cc12.
What is the InChIKey of 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is GTUPANWCJOWCGT-ATWHQSCISA-N. The full InChI is InChI=1S/C48H53FN12O/c1-28-13-44(53-47-38(28)18-37(22-50-47)61-23-29(2)59(8)30(3)24-61)40-15-33-25-57(6)54-43(33)20-45(40)62-12-10-31-17-42(32-14-34-26-58(7)55-46(34)41(49)16-32)52-48-39(31)19-36(21-51-48)60-11-9-35(27-60)56(4)5/h13-22,25-26,29-30,35H,9-12,23-24,27H2,1-8H3/t29-,30-,35?/m0/s1.
What are the key properties of 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?
1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 833.03 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(7-fluoro-2-methylindazol-5-yl)-5-[2-[2-methyl-5-[4-methyl-6-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]-1,8-naphthyridin-2-yl]indazol-6-yl]oxyethyl]-1,8-naphthyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 168978546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).