1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)

C110H125BrCl5F6N7O11Sn2 — CID 160783817

IUPAC1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccc1F.CCCC[Sn](CCCC)(CCCC)c1ccccc1F.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C=O.COC(=O)c1c(Cl)cc(Cl)nc1C.COc1ccc(CN2Cc3nc(-c4ccccc4F)cc(Cl)c3C2=O)c(OC)c1.Fc1ccccc1Br.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H18ClFN2O3.C14H9ClFNO3.C14H11ClFNO2.C10H14N2O.C8H7Cl2NO2.C6H4BrF.2C6H4F.6C4H9.2Sn/c1-28-14-8-7-13(20(9-14)29-2)11-26-12-19-21(22(26)27)16(23)10-18(25-19)15-5-3-4-6-17(15)24;1-20-14(19)13-9(15)6-11(17-12(13)7-18)8-4-2-3-5-10(8)16;1-8-13(14(18)19-2)10(15)7-12(17-8)9-5-3-4-6-11(9)16;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-7(8(12)13-2)5(9)3-6(10)11-4;7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6;6*1-3-4-2;;/h3-10H,11-12H2,1-2H3;2-7H,1H3;3-7H,1-2H3;1-4H,5-8,11H2;3H,1-2H3;1-4H;2*1-4H;6*1,3-4H2,2H3;;
InChIKeySAYAFHRRHBIPHM-UHFFFAOYSA-N
MW2329.83 g/mol
LogP29.43
Rot. Bonds32

About 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)

1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) (PubChem CID 160783817) has the molecular formula C110H125BrCl5F6N7O11Sn2 and a molecular weight of 2329.83 g/mol. Its IUPAC name is 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane).

Molecular Properties

Compound Name1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)
PubChem CID160783817
Molecular FormulaC110H125BrCl5F6N7O11Sn2
Molecular Weight2329.83 g/mol
Exact Mass2327.50
IUPAC Name1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)
SMILESCCCC[Sn](CCCC)(CCCC)c1ccccc1F.CCCC[Sn](CCCC)(CCCC)c1ccccc1F.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C=O.COC(=O)c1c(Cl)cc(Cl)nc1C.COc1ccc(CN2Cc3nc(-c4ccccc4F)cc(Cl)c3C2=O)c(OC)c1.Fc1ccccc1Br.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H18ClFN2O3.C14H9ClFNO3.C14H11ClFNO2.C10H14N2O.C8H7Cl2NO2.C6H4BrF.2C6H4F.6C4H9.2Sn/c1-28-14-8-7-13(20(9-14)29-2)11-26-12-19-21(22(26)27)16(23)10-18(25-19)15-5-3-4-6-17(15)24;1-20-14(19)13-9(15)6-11(17-12(13)7-18)8-4-2-3-5-10(8)16;1-8-13(14(18)19-2)10(15)7-12(17-8)9-5-3-4-6-11(9)16;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-7(8(12)13-2)5(9)3-6(10)11-4;7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6;6*1-3-4-2;;/h3-10H,11-12H2,1-2H3;2-7H,1H3;3-7H,1-2H3;1-4H,5-8,11H2;3H,1-2H3;1-4H;2*1-4H;6*1,3-4H2,2H3;;
InChIKeySAYAFHRRHBIPHM-UHFFFAOYSA-N
XLogP29.43
TPSA224.79 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002329.83
LogP ≤ 529.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) with MolForge

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Related Compounds

4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluoro-6-oxo-1-pyridinyl)-7H-pyrrolo[3,4-b]pyridin-5-one;2,6-difluoropyridine;bis(5-fluorocyclohexa-2,4-dien-1-one);methyl 2-(bromomethyl)-4-chloro-6-(2-fluoro-6-oxo-1-pyridinyl)pyridine-3-carboxylate;methyl 4-chloro-6-(2-fluoro-6-oxo-1-pyridinyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;5-morpholin-4-ylpyridin-2-amine
CID 158754235
3-O-tert-butyl 1-O-methyl 2-(6-amino-3-pyridinyl)propanedioate;3-O-tert-butyl 1-O-methyl 2-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-3-pyridinyl]propanedioate;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;(2,6-difluorophenyl)boronic acid;(2,4-dimethoxyphenyl)methanamine;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-formylpyridine-3-carboxylate;ethyl 4-chloro-6-(2,6-difluorophenyl)-2-methylpyridine-3-carboxylate;ethyl 4,6-dichloro-2-methylpyridine-3-carboxylate
CID 160812978
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347818
4-chloro-2-[2,6-difluoro-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]amino]phenyl]-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129065259
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347830
4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;(3E)-2,4-dimethoxypenta-1,3-diene;ethane
CID 144913211
6-amino-N-ethylpyridine-3-carboxamide;4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide;6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide
CID 159218450
6-amino-N-(oxan-4-yl)pyridine-3-carboxamide;6-aminopyridine-3-carboxylic acid;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-[2-(oxan-4-yl)acetyl]-2-pyridinyl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-[2-(oxan-4-yl)acetyl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;oxan-4-amine
CID 159514623
4-(6-aminopyrrolo[2,3-b]pyridin-1-yl)-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 122520195
4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)pyrrolo[3,4-b]pyridin-5-ol
CID 137031394
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)?
The IUPAC name of 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) (CID 160783817) is 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane).
What is the SMILES notation for 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)?
The canonical SMILES for 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) is CCCC[Sn](CCCC)(CCCC)c1ccccc1F.CCCC[Sn](CCCC)(CCCC)c1ccccc1F.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C.COC(=O)c1c(Cl)cc(-c2ccccc2F)nc1C=O.COC(=O)c1c(Cl)cc(Cl)nc1C.COc1ccc(CN2Cc3nc(-c4ccccc4F)cc(Cl)c3C2=O)c(OC)c1.Fc1ccccc1Br.Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)?
The InChIKey is SAYAFHRRHBIPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3.C14H9ClFNO3.C14H11ClFNO2.C10H14N2O.C8H7Cl2NO2.C6H4BrF.2C6H4F.6C4H9.2Sn/c1-28-14-8-7-13(20(9-14)29-2)11-26-12-19-21(22(26)27)16(23)10-18(25-19)15-5-3-4-6-17(15)24;1-20-14(19)13-9(15)6-11(17-12(13)7-18)8-4-2-3-5-10(8)16;1-8-13(14(18)19-2)10(15)7-12(17-8)9-5-3-4-6-11(9)16;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-7(8(12)13-2)5(9)3-6(10)11-4;7-5-3-1-2-4-6(5)8;2*7-6-4-2-1-3-5-6;6*1-3-4-2;;/h3-10H,11-12H2,1-2H3;2-7H,1H3;3-7H,1-2H3;1-4H,5-8,11H2;3H,1-2H3;1-4H;2*1-4H;6*1,3-4H2,2H3;;.
What are the key properties of 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane)?
1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) has a molecular weight of 2329.83 g/mol, XLogP of 29.43, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorobenzene;4-chloro-6-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)-7H-pyrrolo[3,4-b]pyridin-5-one;methyl 4-chloro-6-(2-fluorophenyl)-2-formylpyridine-3-carboxylate;methyl 4-chloro-6-(2-fluorophenyl)-2-methylpyridine-3-carboxylate;methyl 4,6-dichloro-2-methylpyridine-3-carboxylate;4-morpholin-4-ylaniline;bis(tributyl-(2-fluorophenyl)stannane) is sourced from PubChem (CID 160783817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).