(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine

C118H80Cl2F14N18O16S — CID 162192553

About (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine

(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162192553) has the molecular formula C118H80Cl2F14N18O16S and a molecular weight of 2374.99 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 162192553
• Molecular Formula: C118H80Cl2F14N18O16S
• Molecular Weight: 2374.99 g/mol
• Exact Mass: 2372.49
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine
• SMILES: Nc1ccc(F)cc1F.O=C(Cl)OCc1ccccc1.O=C(Nc1ccc(F)cc1F)OCc1ccccc1.O=Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1F.O=S(=O)(Cl)c1cc(F)ccc1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)OCc4ccccc4)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(O)c3c(F)ccc(NC(=O)OCc4ccccc4)c3F)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C23H16F2N4O3.C23H14F2N4O3.C15H8F2N4O.C15H11F2NO3.C14H11F2NO2.C8H7ClO2.C8H5N3.C6H3ClF2O2S.C6H5F2N/c2*1-26-14-9-15-16(11-28-22(15)27-10-14)21(30)19-17(24)7-8-18(20(19)25)29-23(31)32-12-13-5-3-2-4-6-13;1-19-7-4-8-9(6-21-15(8)20-5-7)14(22)12-10(16)2-3-11(18)13(12)17;16-12-6-7-13(14(17)11(12)8-19)18-15(20)21-9-10-4-2-1-3-5-10;15-11-6-7-13(12(16)8-11)17-14(18)19-9-10-4-2-1-3-5-10;9-8(10)11-6-7-4-2-1-3-5-7;1-9-7-4-6-2-3-10-8(6)11-5-7;7-12(10,11)6-3-4(8)1-2-5(6)9;7-4-1-2-6(9)5(8)3-4/h2-11,21,30H,12H2,(H,27,28)(H,29,31);2-11H,12H2,(H,27,28)(H,29,31);2-6H,18H2,(H,20,21);1-8H,9H2,(H,18,20);1-8H,9H2,(H,17,18);1-5H,6H2;2-5H,(H,10,11);1-3H;1-3H,9H2
• InChIKey: ZQMSNBJVFXJLEJ-UHFFFAOYSA-N
• XLogP: 29.15
• TPSA: 469.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.99
LogP ≤ 5	29.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine (CID 162192553) is (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine is Nc1ccc(F)cc1F.O=C(Cl)OCc1ccccc1.O=C(Nc1ccc(F)cc1F)OCc1ccccc1.O=Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1F.O=S(=O)(Cl)c1cc(F)ccc1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(NC(=O)OCc4ccccc4)c3F)c2c1.[C-]#[N+]c1cnc2[nH]cc(C(O)c3c(F)ccc(NC(=O)OCc4ccccc4)c3F)c2c1.[C-]#[N+]c1cnc2[nH]ccc2c1.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZQMSNBJVFXJLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3.C23H14F2N4O3.C15H8F2N4O.C15H11F2NO3.C14H11F2NO2.C8H7ClO2.C8H5N3.C6H3ClF2O2S.C6H5F2N/c2*1-26-14-9-15-16(11-28-22(15)27-10-14)21(30)19-17(24)7-8-18(20(19)25)29-23(31)32-12-13-5-3-2-4-6-13;1-19-7-4-8-9(6-21-15(8)20-5-7)14(22)12-10(16)2-3-11(18)13(12)17;16-12-6-7-13(14(17)11(12)8-19)18-15(20)21-9-10-4-2-1-3-5-10;15-11-6-7-13(12(16)8-11)17-14(18)19-9-10-4-2-1-3-5-10;9-8(10)11-6-7-4-2-1-3-5-7;1-9-7-4-6-2-3-10-8(6)11-5-7;7-12(10,11)6-3-4(8)1-2-5(6)9;7-4-1-2-6(9)5(8)3-4/h2-11,21,30H,12H2,(H,27,28)(H,29,31);2-11H,12H2,(H,27,28)(H,29,31);2-6H,18H2,(H,20,21);1-8H,9H2,(H,18,20);1-8H,9H2,(H,17,18);1-5H,6H2;2-5H,(H,10,11);1-3H;1-3H,9H2.

What are the key properties of (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine?

(3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2374.99 g/mol, XLogP of 29.15, 22 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-[2,4-difluoro-3-[hydroxy-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]carbamate;benzyl N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]carbamate;benzyl N-(2,4-difluorophenyl)carbamate;2,4-difluoroaniline;2,5-difluorobenzenesulfonyl chloride;5-isocyano-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162192553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).