1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine

C48H56F2N11O2+ — CID 170274825

IUPAC1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine
SMILESCc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2nnc(CN(C)Cn3c(C)c(CCOc4ccc(F)cc4-c4ccc5c(c4)c(CN(C)C)nn5C)c(C)[n+]3C)n2c1
InChIInChI=1S/C48H56F2N11O2/c1-30-38(31(2)57(8)53-30)19-21-63-46-25-37(50)13-15-40(46)35-12-18-47-51-52-48(60(47)26-35)28-56(7)29-61-33(4)39(32(3)59(61)10)20-22-62-45-17-14-36(49)24-41(45)34-11-16-44-42(23-34)43(27-55(5)6)54-58(44)9/h11-18,23-26H,19-22,27-29H2,1-10H3/q+1
InChIKeyBXPJSDYFVXALHE-UHFFFAOYSA-N
MW857.05 g/mol
LogP7.22
Rot. Bonds16

About 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine

1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine (PubChem CID 170274825) has the molecular formula C48H56F2N11O2+ and a molecular weight of 857.05 g/mol. Its IUPAC name is 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine
PubChem CID170274825
Molecular FormulaC48H56F2N11O2+
Molecular Weight857.05 g/mol
Exact Mass856.46
IUPAC Name1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine
SMILESCc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2nnc(CN(C)Cn3c(C)c(CCOc4ccc(F)cc4-c4ccc5c(c4)c(CN(C)C)nn5C)c(C)[n+]3C)n2c1
InChIInChI=1S/C48H56F2N11O2/c1-30-38(31(2)57(8)53-30)19-21-63-46-25-37(50)13-15-40(46)35-12-18-47-51-52-48(60(47)26-35)28-56(7)29-61-33(4)39(32(3)59(61)10)20-22-62-45-17-14-36(49)24-41(45)34-11-16-44-42(23-34)43(27-55(5)6)54-58(44)9/h11-18,23-26H,19-22,27-29H2,1-10H3/q+1
InChIKeyBXPJSDYFVXALHE-UHFFFAOYSA-N
XLogP7.22
TPSA99.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.05
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-[2-(2,2-difluoroethoxy)-5-fluorophenyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 166632138
6-[(1S)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 44181148
6-(difluoro(8-fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)-3-methoxyquinoline
CID 44181149
3-(4-fluoro-1H-indazol-5-yl)-6-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227299
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227324
2,6-Dimethylphenyl {[7-(3-fluorophenyl)-7H-pyrazolo[4,3-E][1,2,4]triazolo[1,5-C]pyrimidin-2-YL]methyl} ether
CID 16012942
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-3-methoxyquinoline
CID 118732802
6-[(1R)-1-fluoro-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxyquinoline
CID 118732960
2,6-Dimethylphenyl {[7-(2-fluorophenyl)-7H-pyrazolo[4,3-E][1,2,4]triazolo[1,5-C]pyrimidin-2-YL]methyl} ether
CID 16012921
3-(1H-indazol-5-yl)-6-(3-propan-2-yloxyphenyl)imidazo[1,2-a]pyrazine
CID 162649662
3-(4-Methoxyphenyl)-1-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrido[1,2-a]benzimidazole
CID 171345078
N-[6-(4-fluoro-2-methoxyphenyl)-3-(1-methylindazol-5-yl)imidazo[1,2-a]pyridin-8-yl]methanesulfonamide
CID 177641130

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine (CID 170274825) is 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine is Cc1nn(C)c(C)c1CCOc1cc(F)ccc1-c1ccc2nnc(CN(C)Cn3c(C)c(CCOc4ccc(F)cc4-c4ccc5c(c4)c(CN(C)C)nn5C)c(C)[n+]3C)n2c1.
What is the InChIKey of 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine?
The InChIKey is BXPJSDYFVXALHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F2N11O2/c1-30-38(31(2)57(8)53-30)19-21-63-46-25-37(50)13-15-40(46)35-12-18-47-51-52-48(60(47)26-35)28-56(7)29-61-33(4)39(32(3)59(61)10)20-22-62-45-17-14-36(49)24-41(45)34-11-16-44-42(23-34)43(27-55(5)6)54-58(44)9/h11-18,23-26H,19-22,27-29H2,1-10H3/q+1.
What are the key properties of 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine?
1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine has a molecular weight of 857.05 g/mol, XLogP of 7.22, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-2-[2-[1-[[[6-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl-methylamino]methyl]-2,3,5-trimethylpyrazol-2-ium-4-yl]ethoxy]phenyl]-1-methylindazol-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 170274825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).