(3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride

C80H40Cl5F12N15O19 — CID 160941850

About (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride

(3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride (PubChem CID 160941850) has the molecular formula C80H40Cl5F12N15O19 and a molecular weight of 1920.53 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride.

Molecular Properties

• Compound Name: (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride
• PubChem CID: 160941850
• Molecular Formula: C80H40Cl5F12N15O19
• Molecular Weight: 1920.53 g/mol
• Exact Mass: 1917.09
• IUPAC Name: (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride
• SMILES: O=C(Cl)OCc1ccccc1.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F.O=C(O)c1c(F)ccc([N+](=O)[O-])c1F.O=C(OCc1ccccc1)c1c(F)ccc([N+](=O)[O-])c1F.O=[N+]([O-])c1ccc(F)cc1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1Cl.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1Cl.[C-]#[N+]c1cnc2[nH]ccc2c1Cl
• InChI: InChI=1S/C15H5ClF2N4O3.C15H7ClF2N4O.C14H9F2NO4.C8H4ClN3.C8H7ClO2.C7H2ClF2NO3.C7H3F2NO4.C6H3F2NO2/c1-19-8-5-21-15-10(12(8)16)6(4-20-15)14(23)11-7(17)2-3-9(13(11)18)22(24)25;1-20-9-5-22-15-10(12(9)16)6(4-21-15)14(23)11-7(17)2-3-8(19)13(11)18;15-10-6-7-11(17(19)20)13(16)12(10)14(18)21-8-9-4-2-1-3-5-9;1-10-6-4-12-8-5(7(6)9)2-3-11-8;9-8(10)11-6-7-4-2-1-3-5-7;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14;8-3-1-2-4(10(13)14)6(9)5(3)7(11)12;7-4-1-2-6(9(10)11)5(8)3-4/h2-5H,(H,20,21);2-5H,19H2,(H,21,22);1-7H,8H2;2-4H,(H,11,12);1-5H,6H2;1-2H;1-2H,(H,11,12);1-3H
• InChIKey: SUPMZJSPBOILMR-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 481.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.53
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride?

The IUPAC name of (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride (CID 160941850) is (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride.

What is the SMILES notation for (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride?

The canonical SMILES for (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride is O=C(Cl)OCc1ccccc1.O=C(Cl)c1c(F)ccc([N+](=O)[O-])c1F.O=C(O)c1c(F)ccc([N+](=O)[O-])c1F.O=C(OCc1ccccc1)c1c(F)ccc([N+](=O)[O-])c1F.O=[N+]([O-])c1ccc(F)cc1F.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc(N)c3F)c2c1Cl.[C-]#[N+]c1cnc2[nH]cc(C(=O)c3c(F)ccc([N+](=O)[O-])c3F)c2c1Cl.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.

What is the InChIKey of (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride?

The InChIKey is SUPMZJSPBOILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5ClF2N4O3.C15H7ClF2N4O.C14H9F2NO4.C8H4ClN3.C8H7ClO2.C7H2ClF2NO3.C7H3F2NO4.C6H3F2NO2/c1-19-8-5-21-15-10(12(8)16)6(4-20-15)14(23)11-7(17)2-3-9(13(11)18)22(24)25;1-20-9-5-22-15-10(12(9)16)6(4-21-15)14(23)11-7(17)2-3-8(19)13(11)18;15-10-6-7-11(17(19)20)13(16)12(10)14(18)21-8-9-4-2-1-3-5-9;1-10-6-4-12-8-5(7(6)9)2-3-11-8;9-8(10)11-6-7-4-2-1-3-5-7;8-7(12)5-3(9)1-2-4(6(5)10)11(13)14;8-3-1-2-4(10(13)14)6(9)5(3)7(11)12;7-4-1-2-6(9(10)11)5(8)3-4/h2-5H,(H,20,21);2-5H,19H2,(H,21,22);1-7H,8H2;2-4H,(H,11,12);1-5H,6H2;1-2H;1-2H,(H,11,12);1-3H.

What are the key properties of (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride?

(3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride has a molecular weight of 1920.53 g/mol, XLogP of 22.30, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-2,6-difluorophenyl)-(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;benzyl carbonochloridate;benzyl 2,6-difluoro-3-nitrobenzoate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;(4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone;2,4-difluoro-1-nitrobenzene;2,6-difluoro-3-nitrobenzoic acid;2,6-difluoro-3-nitrobenzoyl chloride is sourced from PubChem (CID 160941850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).