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

C50H64BBrCl2N6O8 — CID 167646522

IUPACN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C22H26ClN3O3.C19H29BClNO4.C9H9BrN2O/c1-13(25-21(28)29-22(2,3)4)17-8-7-15(11-18(17)23)16-9-10-24-19(12-16)26-20(27)14-5-6-14;1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)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/h7-14H,5-6H2,1-4H3,(H,25,28)(H,24,26,27);9-12H,1-8H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t13-;12-;/m11./s1
InChIKeyPYILORJGSNPNFK-CUFXEYFYSA-N
MW1038.72 g/mol
LogP11.75
Rot. Bonds10

About N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 167646522) has the molecular formula C50H64BBrCl2N6O8 and a molecular weight of 1038.72 g/mol. Its IUPAC name is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID167646522
Molecular FormulaC50H64BBrCl2N6O8
Molecular Weight1038.72 g/mol
Exact Mass1036.34
IUPAC NameN-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(Nc1cc(Br)ccn1)C1CC1
InChIInChI=1S/C22H26ClN3O3.C19H29BClNO4.C9H9BrN2O/c1-13(25-21(28)29-22(2,3)4)17-8-7-15(11-18(17)23)16-9-10-24-19(12-16)26-20(27)14-5-6-14;1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)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/h7-14H,5-6H2,1-4H3,(H,25,28)(H,24,26,27);9-12H,1-8H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t13-;12-;/m11./s1
InChIKeyPYILORJGSNPNFK-CUFXEYFYSA-N
XLogP11.75
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.72
LogP ≤ 511.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 167646522) is N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccnc(NC(=O)C3CC3)c2)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(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-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is PYILORJGSNPNFK-CUFXEYFYSA-N. The full InChI is InChI=1S/C22H26ClN3O3.C19H29BClNO4.C9H9BrN2O/c1-13(25-21(28)29-22(2,3)4)17-8-7-15(11-18(17)23)16-9-10-24-19(12-16)26-20(27)14-5-6-14;1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)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/h7-14H,5-6H2,1-4H3,(H,25,28)(H,24,26,27);9-12H,1-8H3,(H,22,23);3-6H,1-2H2,(H,11,12,13)/t13-;12-;/m11./s1.
What are the key properties of N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 1038.72 g/mol, XLogP of 11.75, 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-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 167646522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).