N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate

C50H64BBrF2N6O8 — CID 167560426

About N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 167560426) has the molecular formula C50H64BBrF2N6O8 and a molecular weight of 1005.81 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• PubChem CID: 167560426
• Molecular Formula: C50H64BBrF2N6O8
• Molecular Weight: 1005.81 g/mol
• Exact Mass: 1004.40
• IUPAC Name: N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• SMILES: Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cc1c(CNC(=O)OC(C)(C)C)ccc(B2OC(C)(C)C(C)(C)O2)c1F.O=C(Nc1cc(Br)ccn1)C1CC1
• InChI: InChI=1S/C22H26FN3O3.C19H29BFNO4.C9H9BrN2O/c1-13-16(12-25-21(28)29-22(2,3)4)7-8-17(19(13)23)15-9-10-24-18(11-15)26-20(27)14-5-6-14;1-12-13(11-22-16(23)24-17(2,3)4)9-10-14(15(12)21)20-25-18(5,6)19(7,8)26-20;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h7-11,14H,5-6,12H2,1-4H3,(H,25,28)(H,24,26,27);9-10H,11H2,1-8H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)
• InChIKey: DOURIYIQHSSFCN-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 179.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.81
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?

The IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 167560426) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

What is the SMILES notation for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?

The canonical SMILES for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is Cc1c(CNC(=O)OC(C)(C)C)ccc(-c2ccnc(NC(=O)C3CC3)c2)c1F.Cc1c(CNC(=O)OC(C)(C)C)ccc(B2OC(C)(C)C(C)(C)O2)c1F.O=C(Nc1cc(Br)ccn1)C1CC1.

What is the InChIKey of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?

The InChIKey is DOURIYIQHSSFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3.C19H29BFNO4.C9H9BrN2O/c1-13-16(12-25-21(28)29-22(2,3)4)7-8-17(19(13)23)15-9-10-24-18(11-15)26-20(27)14-5-6-14;1-12-13(11-22-16(23)24-17(2,3)4)9-10-14(15(12)21)20-25-18(5,6)19(7,8)26-20;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h7-11,14H,5-6,12H2,1-4H3,(H,25,28)(H,24,26,27);9-10H,11H2,1-8H3,(H,22,23);3-6H,1-2H2,(H,11,12,13).

What are the key properties of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 1005.81 g/mol, XLogP of 10.22, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluoro-2-methylphenyl]methyl]carbamate;tert-butyl N-[[3-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 167560426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).