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

C48H58BBrCl2F2N6O8 — CID 167651318

About N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 167651318) has the molecular formula C48H58BBrCl2F2N6O8 and a molecular weight of 1046.64 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• PubChem CID: 167651318
• Molecular Formula: C48H58BBrCl2F2N6O8
• Molecular Weight: 1046.64 g/mol
• Exact Mass: 1044.29
• IUPAC Name: N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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)c(F)c1Cl.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1Cl.O=C(Nc1cc(Br)ccn1)C1CC1
• InChI: InChI=1S/C21H23ClFN3O3.C18H26BClFNO4.C9H9BrN2O/c1-21(2,3)29-20(28)25-11-14-6-7-15(18(23)17(14)22)13-8-9-24-16(10-13)26-19(27)12-4-5-12;1-16(2,3)24-15(23)22-10-11-8-9-12(14(21)13(11)20)19-25-17(4,5)18(6,7)26-19;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h6-10,12H,4-5,11H2,1-3H3,(H,25,28)(H,24,26,27);8-9H,10H2,1-7H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)
• InChIKey: QPVQENHVFHUIIZ-UHFFFAOYSA-N
• XLogP: 10.91
• 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	1046.64
LogP ≤ 5	10.91
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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 167651318) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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)c(F)c1Cl.CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1Cl.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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?

The InChIKey is QPVQENHVFHUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3.C18H26BClFNO4.C9H9BrN2O/c1-21(2,3)29-20(28)25-11-14-6-7-15(18(23)17(14)22)13-8-9-24-16(10-13)26-19(27)12-4-5-12;1-16(2,3)24-15(23)22-10-11-8-9-12(14(21)13(11)20)19-25-17(4,5)18(6,7)26-19;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h6-10,12H,4-5,11H2,1-3H3,(H,25,28)(H,24,26,27);8-9H,10H2,1-7H3,(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-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 1046.64 g/mol, XLogP of 10.91, 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]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 167651318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).