sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide

C82H112BrN12NaO7 — CID 158920853

IUPACsodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C#N)cn2)c1.N#Cc1ccc(Br)nc1.[Na+].[OH-]
InChIInChI=1S/C28H38N4O2.C26H34N4O2.C22H36N2O2.C6H3BrN2.Na.H2O/c1-5-34-28(33)15-21(4)23-12-13-26(32(19-20(2)3)24-9-7-6-8-10-24)25(16-23)31-27-14-11-22(17-29)18-30-27;1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-6-2-1-5(3-8)4-9-6;;/h11-14,16,18,20-21,24H,5-10,15,19H2,1-4H3,(H,30,31);9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-2,4H;;1H2/q;;;;+1;/p-1/t21-;19-;17-;;;/m111.../s1
InChIKeyJHUVJNIXWCFYLH-AQXMPELTSA-M
MW1480.77 g/mol
LogP16.28
Rot. Bonds27

About sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide

sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide (PubChem CID 158920853) has the molecular formula C82H112BrN12NaO7 and a molecular weight of 1480.77 g/mol. Its IUPAC name is sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide.

Molecular Properties

Compound Namesodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
PubChem CID158920853
Molecular FormulaC82H112BrN12NaO7
Molecular Weight1480.77 g/mol
Exact Mass1478.79
IUPAC Namesodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide
SMILESCC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C#N)cn2)c1.N#Cc1ccc(Br)nc1.[Na+].[OH-]
InChIInChI=1S/C28H38N4O2.C26H34N4O2.C22H36N2O2.C6H3BrN2.Na.H2O/c1-5-34-28(33)15-21(4)23-12-13-26(32(19-20(2)3)24-9-7-6-8-10-24)25(16-23)31-27-14-11-22(17-29)18-30-27;1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-6-2-1-5(3-8)4-9-6;;/h11-14,16,18,20-21,24H,5-10,15,19H2,1-4H3,(H,30,31);9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-2,4H;;1H2/q;;;;+1;/p-1/t21-;19-;17-;;;/m111.../s1
InChIKeyJHUVJNIXWCFYLH-AQXMPELTSA-M
XLogP16.28
TPSA289.74 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.77
LogP ≤ 516.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[(5-Cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
CID 122586443
3-[5-[(5-Cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]-2-fluorophenyl]pentanoic acid
CID 122587209
sodium;2-chloro-5-(trifluoromethyl)pyridine;bis((3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoic acid);ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]butanoate;hydroxide
CID 160685838
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586102
(3S)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122587507
3-[3-[(5-Cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122587510
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135153020
3-[3-[(5-Cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 135153023
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153063
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153269
3-[3-[(5-Cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 135153270
Methyl 3-[3-[(5-cyano-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoate
CID 135171639

Frequently Asked Questions

What is the IUPAC name of sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The IUPAC name of sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide (CID 158920853) is sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide.
What is the SMILES notation for sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The canonical SMILES for sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide is CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(C#N)cn1)C1CCCCC1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(N)c1.CCOC(=O)C[C@@H](C)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(C#N)cn2)c1.N#Cc1ccc(Br)nc1.[Na+].[OH-].
What is the InChIKey of sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
The InChIKey is JHUVJNIXWCFYLH-AQXMPELTSA-M. The full InChI is InChI=1S/C28H38N4O2.C26H34N4O2.C22H36N2O2.C6H3BrN2.Na.H2O/c1-5-34-28(33)15-21(4)23-12-13-26(32(19-20(2)3)24-9-7-6-8-10-24)25(16-23)31-27-14-11-22(17-29)18-30-27;1-18(2)17-30(22-7-5-4-6-8-22)24-11-10-21(19(3)13-26(31)32)14-23(24)29-25-12-9-20(15-27)16-28-25;1-5-26-22(25)13-17(4)18-11-12-21(20(23)14-18)24(15-16(2)3)19-9-7-6-8-10-19;7-6-2-1-5(3-8)4-9-6;;/h11-14,16,18,20-21,24H,5-10,15,19H2,1-4H3,(H,30,31);9-12,14,16,18-19,22H,4-8,13,17H2,1-3H3,(H,28,29)(H,31,32);11-12,14,16-17,19H,5-10,13,15,23H2,1-4H3;1-2,4H;;1H2/q;;;;+1;/p-1/t21-;19-;17-;;;/m111.../s1.
What are the key properties of sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide?
sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide has a molecular weight of 1480.77 g/mol, XLogP of 16.28, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-bromopyridine-3-carbonitrile;(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid;ethyl (3R)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;ethyl (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate;hydroxide is sourced from PubChem (CID 158920853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).