(3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline

C108H77Cl5F12N14O14 — CID 159045879

About (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline

(3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline (PubChem CID 159045879) has the molecular formula C108H77Cl5F12N14O14 and a molecular weight of 2200.13 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline
• PubChem CID: 159045879
• Molecular Formula: C108H77Cl5F12N14O14
• Molecular Weight: 2200.13 g/mol
• Exact Mass: 2196.40
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline
• SMILES: Clc1cnc2[nH]ccc2c1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.Nc1ccc(F)cc1F.O=C(Cl)OCc1ccccc1.O=C(Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F)OCc1ccccc1.O=C(Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F)OCc1ccccc1.O=C(Nc1ccc(F)cc1F)OCc1ccccc1.O=Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1F
• InChI: InChI=1S/C22H16ClF2N3O3.C22H14ClF2N3O3.C15H11F2NO3.C14H8ClF2N3O.C14H11F2NO2.C8H7ClO2.C7H5ClN2.C6H5F2N/c2*23-13-8-14-15(10-27-21(14)26-9-13)20(29)18-16(24)6-7-17(19(18)25)28-22(30)31-11-12-4-2-1-3-5-12;16-12-6-7-13(14(17)11(12)8-19)18-15(20)21-9-10-4-2-1-3-5-10;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;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;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4/h1-10,20,29H,11H2,(H,26,27)(H,28,30);1-10H,11H2,(H,26,27)(H,28,30);1-8H,9H2,(H,18,20);1-5H,18H2,(H,19,20);1-8H,9H2,(H,17,18);1-5H,6H2;1-4H,(H,9,10);1-3H,9H2
• InChIKey: JWQKMXZFFDNQTK-UHFFFAOYSA-N
• XLogP: 27.67
• TPSA: 417.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2200.13
LogP ≤ 5	27.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

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

The IUPAC name of (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline (CID 159045879) is (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline.

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

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline is Clc1cnc2[nH]ccc2c1.Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F.Nc1ccc(F)cc1F.O=C(Cl)OCc1ccccc1.O=C(Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F)OCc1ccccc1.O=C(Nc1ccc(F)c(C(O)c2c[nH]c3ncc(Cl)cc23)c1F)OCc1ccccc1.O=C(Nc1ccc(F)cc1F)OCc1ccccc1.O=Cc1c(F)ccc(NC(=O)OCc2ccccc2)c1F.

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

The InChIKey is JWQKMXZFFDNQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3.C22H14ClF2N3O3.C15H11F2NO3.C14H8ClF2N3O.C14H11F2NO2.C8H7ClO2.C7H5ClN2.C6H5F2N/c2*23-13-8-14-15(10-27-21(14)26-9-13)20(29)18-16(24)6-7-17(19(18)25)28-22(30)31-11-12-4-2-1-3-5-12;16-12-6-7-13(14(17)11(12)8-19)18-15(20)21-9-10-4-2-1-3-5-10;15-6-3-7-8(5-20-14(7)19-4-6)13(21)11-9(16)1-2-10(18)12(11)17;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;8-6-3-5-1-2-9-7(5)10-4-6;7-4-1-2-6(9)5(8)3-4/h1-10,20,29H,11H2,(H,26,27)(H,28,30);1-10H,11H2,(H,26,27)(H,28,30);1-8H,9H2,(H,18,20);1-5H,18H2,(H,19,20);1-8H,9H2,(H,17,18);1-5H,6H2;1-4H,(H,9,10);1-3H,9H2.

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

(3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline has a molecular weight of 2200.13 g/mol, XLogP of 27.67, 21 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]carbamate;benzyl N-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]carbamate;benzyl N-(2,4-difluoro-3-formylphenyl)carbamate;benzyl N-(2,4-difluorophenyl)carbamate;5-chloro-1H-pyrrolo[2,3-b]pyridine;2,4-difluoroaniline is sourced from PubChem (CID 159045879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).