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

C48H60BBrCl2N6O8 — CID 167594922

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

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 167594922) has the molecular formula C48H60BBrCl2N6O8 and a molecular weight of 1010.66 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• PubChem CID: 167594922
• Molecular Formula: C48H60BBrCl2N6O8
• Molecular Weight: 1010.66 g/mol
• Exact Mass: 1008.31
• IUPAC Name: N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1Cl.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(Nc1cc(Br)ccn1)C1CC1
• InChI: InChI=1S/C21H24ClN3O3.C18H27BClNO4.C9H9BrN2O/c1-21(2,3)28-20(27)24-12-16-7-6-14(10-17(16)22)15-8-9-23-18(11-15)25-19(26)13-4-5-13;1-16(2,3)23-15(22)21-11-12-8-9-13(10-14(12)20)19-24-17(4,5)18(6,7)25-19;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h6-11,13H,4-5,12H2,1-3H3,(H,24,27)(H,23,25,26);8-10H,11H2,1-7H3,(H,21,22);3-6H,1-2H2,(H,11,12,13)
• InChIKey: IXWQLQOJYBSQRE-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 179.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.66
LogP ≤ 5	10.63
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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 167594922) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1Cl.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(Nc1cc(Br)ccn1)C1CC1.

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

The InChIKey is IXWQLQOJYBSQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3.C18H27BClNO4.C9H9BrN2O/c1-21(2,3)28-20(27)24-12-16-7-6-14(10-17(16)22)15-8-9-23-18(11-15)25-19(26)13-4-5-13;1-16(2,3)23-15(22)21-11-12-8-9-13(10-14(12)20)19-24-17(4,5)18(6,7)25-19;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h6-11,13H,4-5,12H2,1-3H3,(H,24,27)(H,23,25,26);8-10H,11H2,1-7H3,(H,21,22);3-6H,1-2H2,(H,11,12,13).

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

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 1010.66 g/mol, XLogP of 10.63, 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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]methyl]carbamate;tert-butyl N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 167594922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).