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

C52H70BBrN6O8 — CID 167546908

IUPACN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C23H29N3O3.C20H32BNO4.C9H9BrN2O/c1-14-12-17(8-9-19(14)15(2)25-22(28)29-23(3,4)5)18-10-11-24-20(13-18)26-21(27)16-6-7-16;1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h8-13,15-16H,6-7H2,1-5H3,(H,25,28)(H,24,26,27);10-12,14H,1-9H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t15-;14-;/m11./s1
InChIKeyBXHGUHDMCAIZQR-JQEBXZGRSA-N
MW997.88 g/mol
LogP11.06
Rot. Bonds10

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

N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 167546908) has the molecular formula C52H70BBrN6O8 and a molecular weight of 997.88 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound NameN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID167546908
Molecular FormulaC52H70BBrN6O8
Molecular Weight997.88 g/mol
Exact Mass996.45
IUPAC NameN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C23H29N3O3.C20H32BNO4.C9H9BrN2O/c1-14-12-17(8-9-19(14)15(2)25-22(28)29-23(3,4)5)18-10-11-24-20(13-18)26-21(27)16-6-7-16;1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h8-13,15-16H,6-7H2,1-5H3,(H,25,28)(H,24,26,27);10-12,14H,1-9H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t15-;14-;/m11./s1
InChIKeyBXHGUHDMCAIZQR-JQEBXZGRSA-N
XLogP11.06
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.88
LogP ≤ 511.06
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-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]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-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 167546908) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is Cc1cc(-c2ccnc(NC(=O)C3CC3)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.O=C(Nc1cc(Br)ccn1)C1CC1.
What is the InChIKey of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is BXHGUHDMCAIZQR-JQEBXZGRSA-N. The full InChI is InChI=1S/C23H29N3O3.C20H32BNO4.C9H9BrN2O/c1-14-12-17(8-9-19(14)15(2)25-22(28)29-23(3,4)5)18-10-11-24-20(13-18)26-21(27)16-6-7-16;1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;10-7-3-4-11-8(5-7)12-9(13)6-1-2-6/h8-13,15-16H,6-7H2,1-5H3,(H,25,28)(H,24,26,27);10-12,14H,1-9H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t15-;14-;/m11./s1.
What are the key properties of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 997.88 g/mol, XLogP of 11.06, 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-[(1R)-1-[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 167546908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).