3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile

C53H64Br2N12O5 — CID 160589353

IUPAC3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cccc3[nH]2)C1.N#Cc1cccc(-c2ccnc3nc(C4CCCN(C#N)C4)[nH]c23)c1.Nc1cccc(Br)c1N
InChIInChI=1S/C19H16N6.C17H22BrN3O2.C11H19NO3.C6H7BrN2/c20-10-13-3-1-4-14(9-13)16-6-7-22-19-17(16)23-18(24-19)15-5-2-8-25(11-15)12-21;1-17(2,3)23-16(22)21-9-5-6-11(10-21)15-19-13-8-4-7-12(18)14(13)20-15;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;7-4-2-1-3-5(8)6(4)9/h1,3-4,6-7,9,15H,2,5,8,11H2,(H,22,23,24);4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20);8-9H,4-7H2,1-3H3;1-3H,8-9H2
InChIKeyRCUOBZKMIGJAGF-UHFFFAOYSA-N
MW1108.98 g/mol
LogP11.04
Rot. Bonds4

About 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile

3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile (PubChem CID 160589353) has the molecular formula C53H64Br2N12O5 and a molecular weight of 1108.98 g/mol. Its IUPAC name is 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile
PubChem CID160589353
Molecular FormulaC53H64Br2N12O5
Molecular Weight1108.98 g/mol
Exact Mass1106.35
IUPAC Name3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cccc3[nH]2)C1.N#Cc1cccc(-c2ccnc3nc(C4CCCN(C#N)C4)[nH]c23)c1.Nc1cccc(Br)c1N
InChIInChI=1S/C19H16N6.C17H22BrN3O2.C11H19NO3.C6H7BrN2/c20-10-13-3-1-4-14(9-13)16-6-7-22-19-17(16)23-18(24-19)15-5-2-8-25(11-15)12-21;1-17(2,3)23-16(22)21-9-5-6-11(10-21)15-19-13-8-4-7-12(18)14(13)20-15;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;7-4-2-1-3-5(8)6(4)9/h1,3-4,6-7,9,15H,2,5,8,11H2,(H,22,23,24);4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20);8-9H,4-7H2,1-3H3;1-3H,8-9H2
InChIKeyRCUOBZKMIGJAGF-UHFFFAOYSA-N
XLogP11.04
TPSA249.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.98
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile with MolForge

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Related Compounds

tert-butyl (3R)-3-(4-methyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 66787018
tert-butyl (3R)-3-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
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tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
tert-butyl 3-[7-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 174181840
tert-butyl 3-(4-amino-3-bromo-5-cyanophenyl)piperidine-1-carboxylate
CID 178068970
2-[4-(3-cyanophenyl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile
CID 175744657
tert-butyl 3-[(4-cyano-2-pyridinyl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302710
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299

Frequently Asked Questions

What is the IUPAC name of 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile?
The IUPAC name of 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile (CID 160589353) is 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile?
The canonical SMILES for 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile is CC(C)(C)OC(=O)N1CCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3c(Br)cccc3[nH]2)C1.N#Cc1cccc(-c2ccnc3nc(C4CCCN(C#N)C4)[nH]c23)c1.Nc1cccc(Br)c1N.
What is the InChIKey of 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile?
The InChIKey is RCUOBZKMIGJAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6.C17H22BrN3O2.C11H19NO3.C6H7BrN2/c20-10-13-3-1-4-14(9-13)16-6-7-22-19-17(16)23-18(24-19)15-5-2-8-25(11-15)12-21;1-17(2,3)23-16(22)21-9-5-6-11(10-21)15-19-13-8-4-7-12(18)14(13)20-15;1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13;7-4-2-1-3-5(8)6(4)9/h1,3-4,6-7,9,15H,2,5,8,11H2,(H,22,23,24);4,7-8,11H,5-6,9-10H2,1-3H3,(H,19,20);8-9H,4-7H2,1-3H3;1-3H,8-9H2.
What are the key properties of 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile?
3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile has a molecular weight of 1108.98 g/mol, XLogP of 11.04, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzene-1,2-diamine;tert-butyl 3-(4-bromo-1H-benzimidazol-2-yl)piperidine-1-carboxylate;tert-butyl 3-formylpiperidine-1-carboxylate;3-[7-(3-cyanophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 160589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).