5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate

C78H69BBrCl5F5N19O8 — CID 161464784

About 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate

5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate (PubChem CID 161464784) has the molecular formula C78H69BBrCl5F5N19O8 and a molecular weight of 1763.51 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate
• PubChem CID: 161464784
• Molecular Formula: C78H69BBrCl5F5N19O8
• Molecular Weight: 1763.51 g/mol
• Exact Mass: 1759.32
• IUPAC Name: 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate
• SMILES: CC1(C)OB(c2cnc(F)c(Cl)c2)OC1(C)C.Fc1ncc(Br)cc1Cl.NC(=O)c1c(-c2cnc(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cnc(F)c(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cnc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1C.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1C
• InChI: InChI=1S/C22H18ClFN6O2.C15H12N2O2.C13H12ClFN4O.C12H11ClFN5O.C11H14BClFNO2.C5H2BrClFN/c1-12-7-13(3-4-16(12)26-2)8-18(31)29-5-6-30-17(11-29)19(22(25)32)20(28-30)14-9-15(23)21(24)27-10-14;1-11-10-12(8-9-14(11)16-2)17-15(18)19-13-6-4-3-5-7-13;14-8-5-7(6-17-12(8)15)11-10(13(16)20)9-3-1-2-4-19(9)18-11;13-7-3-6(4-17-11(7)14)10-9(12(15)20)8-5-16-1-2-19(8)18-10;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;6-3-1-4(7)5(8)9-2-3/h3-4,7,9-10H,5-6,8,11H2,1H3,(H2,25,32);3-10H,1H3,(H,17,18);5-6H,1-4H2,(H2,16,20);3-4,16H,1-2,5H2,(H2,15,20);5-6H,1-4H3;1-2H
• InChIKey: WCGYEDYEZWVNDW-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 345.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1763.51
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate?

The IUPAC name of 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate (CID 161464784) is 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate.

What is the SMILES notation for 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate?

The canonical SMILES for 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate is CC1(C)OB(c2cnc(F)c(Cl)c2)OC1(C)C.Fc1ncc(Br)cc1Cl.NC(=O)c1c(-c2cnc(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cnc(F)c(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cnc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1C.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1C.

What is the InChIKey of 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate?

The InChIKey is WCGYEDYEZWVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O2.C15H12N2O2.C13H12ClFN4O.C12H11ClFN5O.C11H14BClFNO2.C5H2BrClFN/c1-12-7-13(3-4-16(12)26-2)8-18(31)29-5-6-30-17(11-29)19(22(25)32)20(28-30)14-9-15(23)21(24)27-10-14;1-11-10-12(8-9-14(11)16-2)17-15(18)19-13-6-4-3-5-7-13;14-8-5-7(6-17-12(8)15)11-10(13(16)20)9-3-1-2-4-19(9)18-11;13-7-3-6(4-17-11(7)14)10-9(12(15)20)8-5-16-1-2-19(8)18-10;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7;6-3-1-4(7)5(8)9-2-3/h3-4,7,9-10H,5-6,8,11H2,1H3,(H2,25,32);3-10H,1H3,(H,17,18);5-6H,1-4H2,(H2,16,20);3-4,16H,1-2,5H2,(H2,15,20);5-6H,1-4H3;1-2H.

What are the key properties of 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate?

5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate has a molecular weight of 1763.51 g/mol, XLogP of 15.36, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-2-fluoropyridine;2-(5-chloro-6-fluoro-3-pyridinyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(5-chloro-6-fluoro-3-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;phenyl N-(4-isocyano-3-methylphenyl)carbamate is sourced from PubChem (CID 161464784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).