(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

C44H43ClF2N12 — CID 168978949

IUPAC(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1cn2cc(-c3ccc4cc(N5CC(C)NC(CC6CN(c7cnc8nc(-c9cc(F)c%10nn(C)cc%10c9)cc(Cl)c8c7)C[C@@H]6N(C)C)C5)cnc4n3)cc(F)c2n1
InChIInChI=1S/C44H43ClF2N12/c1-24-17-57(32-10-26-6-7-38(52-42(26)48-15-32)28-12-37(47)44-51-25(2)18-59(44)20-28)22-31(50-24)9-29-21-58(23-40(29)55(3)4)33-13-34-35(45)14-39(53-43(34)49-16-33)27-8-30-19-56(5)54-41(30)36(46)11-27/h6-8,10-16,18-20,24,29,31,40,50H,9,17,21-23H2,1-5H3/t24?,29?,31?,40-/m0/s1
InChIKeyYYCZLFARSADFIT-VTFKTEOLSA-N
MW813.36 g/mol
LogP7.30
Rot. Bonds7

About (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine

(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 168978949) has the molecular formula C44H43ClF2N12 and a molecular weight of 813.36 g/mol. Its IUPAC name is (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID168978949
Molecular FormulaC44H43ClF2N12
Molecular Weight813.36 g/mol
Exact Mass812.34
IUPAC Name(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCc1cn2cc(-c3ccc4cc(N5CC(C)NC(CC6CN(c7cnc8nc(-c9cc(F)c%10nn(C)cc%10c9)cc(Cl)c8c7)C[C@@H]6N(C)C)C5)cnc4n3)cc(F)c2n1
InChIInChI=1S/C44H43ClF2N12/c1-24-17-57(32-10-26-6-7-38(52-42(26)48-15-32)28-12-37(47)44-51-25(2)18-59(44)20-28)22-31(50-24)9-29-21-58(23-40(29)55(3)4)33-13-34-35(45)14-39(53-43(34)49-16-33)27-8-30-19-56(5)54-41(30)36(46)11-27/h6-8,10-16,18-20,24,29,31,40,50H,9,17,21-23H2,1-5H3/t24?,29?,31?,40-/m0/s1
InChIKeyYYCZLFARSADFIT-VTFKTEOLSA-N
XLogP7.30
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.36
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine with MolForge

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Related Compounds

N-(1-(1-((2-Chloro-6-methylpyridin-4-yl)methyl)-1H-imidazol-2-yl)-2-(7-methyl-1H-indazol-5-yl)ethyl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide
CID 11422298
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666369
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137645348
5,7-Difluoro-6-[1-[5-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 141370291
Culmerciclib
CID 122544510
7-Fluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137632523
5,7-Difluoro-3-(1-methylpyrazol-4-yl)-6-[1-(5-pyridin-4-yltriazolo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 137652089
5,7-Difluoro-3-(1-methylpyrazol-4-yl)-6-[1-[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]quinoline
CID 137661996
5-(3-Chlorophenyl)-7-[[2-(4-fluorophenyl)imidazol-1-yl]-(3-methylimidazol-4-yl)methyl]tetrazolo[1,5-a]quinazoline
CID 10119478
6-[[5-(1-Piperidin-4-ylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 45381122
6-[[6-(1-Piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57406220
6-[[5-[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 67455704

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine (CID 168978949) is (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is Cc1cn2cc(-c3ccc4cc(N5CC(C)NC(CC6CN(c7cnc8nc(-c9cc(F)c%10nn(C)cc%10c9)cc(Cl)c8c7)C[C@@H]6N(C)C)C5)cnc4n3)cc(F)c2n1.
What is the InChIKey of (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is YYCZLFARSADFIT-VTFKTEOLSA-N. The full InChI is InChI=1S/C44H43ClF2N12/c1-24-17-57(32-10-26-6-7-38(52-42(26)48-15-32)28-12-37(47)44-51-25(2)18-59(44)20-28)22-31(50-24)9-29-21-58(23-40(29)55(3)4)33-13-34-35(45)14-39(53-43(34)49-16-33)27-8-30-19-56(5)54-41(30)36(46)11-27/h6-8,10-16,18-20,24,29,31,40,50H,9,17,21-23H2,1-5H3/t24?,29?,31?,40-/m0/s1.
What are the key properties of (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine?
(3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 813.36 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-chloro-7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-4-[[4-[7-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-1,8-naphthyridin-3-yl]-6-methylpiperazin-2-yl]methyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 168978949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).