N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

C56H74BBrN6O8 — CID 167546828

IUPACN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C25H31N3O3.C22H34BNO4.C9H9BrN2O/c1-25(2,3)31-24(30)27-21-7-5-4-6-19-14-17(10-11-20(19)21)18-12-13-26-22(15-18)28-23(29)16-8-9-16;1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h10-16,21H,4-9H2,1-3H3,(H,27,30)(H,26,28,29);12-14,18H,8-11H2,1-7H3,(H,24,25);3-6H,1-2H2,(H,11,12,13)/t21-;18-;/m11./s1
InChIKeyBXAZPEPMSJEXQV-WMYICTDKSA-N
MW1049.96 g/mol
LogP11.86
Rot. Bonds8

About N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (PubChem CID 167546828) has the molecular formula C56H74BBrN6O8 and a molecular weight of 1049.96 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
PubChem CID167546828
Molecular FormulaC56H74BBrN6O8
Molecular Weight1049.96 g/mol
Exact Mass1048.48
IUPAC NameN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C25H31N3O3.C22H34BNO4.C9H9BrN2O/c1-25(2,3)31-24(30)27-21-7-5-4-6-19-14-17(10-11-20(19)21)18-12-13-26-22(15-18)28-23(29)16-8-9-16;1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h10-16,21H,4-9H2,1-3H3,(H,27,30)(H,26,28,29);12-14,18H,8-11H2,1-7H3,(H,24,25);3-6H,1-2H2,(H,11,12,13)/t21-;18-;/m11./s1
InChIKeyBXAZPEPMSJEXQV-WMYICTDKSA-N
XLogP11.86
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.96
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate (CID 167546828) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The canonical SMILES for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(-c3ccnc(NC(=O)C4CC4)c3)ccc21.CC(C)(C)OC(=O)N[C@@H]1CCCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.O=C(Nc1cc(Br)ccn1)C1CC1.
What is the InChIKey of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
The InChIKey is BXAZPEPMSJEXQV-WMYICTDKSA-N. The full InChI is InChI=1S/C25H31N3O3.C22H34BNO4.C9H9BrN2O/c1-25(2,3)31-24(30)27-21-7-5-4-6-19-14-17(10-11-20(19)21)18-12-13-26-22(15-18)28-23(29)16-8-9-16;1-20(2,3)26-19(25)24-18-11-9-8-10-15-14-16(12-13-17(15)18)23-27-21(4,5)22(6,7)28-23;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h10-16,21H,4-9H2,1-3H3,(H,27,30)(H,26,28,29);12-14,18H,8-11H2,1-7H3,(H,24,25);3-6H,1-2H2,(H,11,12,13)/t21-;18-;/m11./s1.
What are the key properties of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate?
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate has a molecular weight of 1049.96 g/mol, XLogP of 11.86, 8 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-[(5R)-2-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;tert-butyl N-[(5R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate is sourced from PubChem (CID 167546828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).