sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide

C76H89Br3N19NaO12 — CID 157395064

IUPACsodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide
SMILESC.C.CO.COC(=O)c1cc(Br)cnc1N.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4cccc(N)c4)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(Br)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)O)c2)cn1.Nc1ncc(Br)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C28H30N6O2.C22H24BrN5O2.C10H10N4O2.C7H7BrN2O2.C6H5BrN2O2.CH4O.2CH4.Na.H2O/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-6-3-7-26(25)36-17-18-8-10-19(11-9-18)20-4-2-5-23(29)12-20;1-28-12-16(11-26-28)15-9-18(21(24)25-10-15)22(29)27-19-3-2-4-20(19)30-13-14-5-7-17(23)8-6-14;1-14-5-7(4-13-14)6-2-8(10(15)16)9(11)12-3-6;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3;1-2;;;;/h2,4-5,8-16,25-26H,3,6-7,17,29H2,1H3,(H2,30,31)(H,33,35);5-12,19-20H,2-4,13H2,1H3,(H2,24,25)(H,27,29);2-5H,1H3,(H2,11,12)(H,15,16);2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11);2H,1H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1/t25-,26-;19-,20-;;;;;;;;/m00......../s1
InChIKeyBMLXITFYGYJKLC-MBEDADOHSA-M
MW1723.37 g/mol
LogP8.68
Rot. Bonds17

About sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide

sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide (PubChem CID 157395064) has the molecular formula C76H89Br3N19NaO12 and a molecular weight of 1723.37 g/mol. Its IUPAC name is sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide
PubChem CID157395064
Molecular FormulaC76H89Br3N19NaO12
Molecular Weight1723.37 g/mol
Exact Mass1719.44
IUPAC Namesodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide
SMILESC.C.CO.COC(=O)c1cc(Br)cnc1N.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4cccc(N)c4)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(Br)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)O)c2)cn1.Nc1ncc(Br)cc1C(=O)O.[Na+].[OH-]
InChIInChI=1S/C28H30N6O2.C22H24BrN5O2.C10H10N4O2.C7H7BrN2O2.C6H5BrN2O2.CH4O.2CH4.Na.H2O/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-6-3-7-26(25)36-17-18-8-10-19(11-9-18)20-4-2-5-23(29)12-20;1-28-12-16(11-26-28)15-9-18(21(24)25-10-15)22(29)27-19-3-2-4-20(19)30-13-14-5-7-17(23)8-6-14;1-14-5-7(4-13-14)6-2-8(10(15)16)9(11)12-3-6;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3;1-2;;;;/h2,4-5,8-16,25-26H,3,6-7,17,29H2,1H3,(H2,30,31)(H,33,35);5-12,19-20H,2-4,13H2,1H3,(H2,24,25)(H,27,29);2-5H,1H3,(H2,11,12)(H,15,16);2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11);2H,1H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1/t25-,26-;19-,20-;;;;;;;;/m00......../s1
InChIKeyBMLXITFYGYJKLC-MBEDADOHSA-M
XLogP8.68
TPSA501.82 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001723.37
LogP ≤ 58.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide?
The IUPAC name of sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide (CID 157395064) is sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide.
What is the SMILES notation for sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide?
The canonical SMILES for sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide is C.C.CO.COC(=O)c1cc(Br)cnc1N.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4cccc(N)c4)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(Br)cc3)c2)cn1.Cn1cc(-c2cnc(N)c(C(=O)O)c2)cn1.Nc1ncc(Br)cc1C(=O)O.[Na+].[OH-].
What is the InChIKey of sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide?
The InChIKey is BMLXITFYGYJKLC-MBEDADOHSA-M. The full InChI is InChI=1S/C28H30N6O2.C22H24BrN5O2.C10H10N4O2.C7H7BrN2O2.C6H5BrN2O2.CH4O.2CH4.Na.H2O/c1-34-16-22(15-32-34)21-13-24(27(30)31-14-21)28(35)33-25-6-3-7-26(25)36-17-18-8-10-19(11-9-18)20-4-2-5-23(29)12-20;1-28-12-16(11-26-28)15-9-18(21(24)25-10-15)22(29)27-19-3-2-4-20(19)30-13-14-5-7-17(23)8-6-14;1-14-5-7(4-13-14)6-2-8(10(15)16)9(11)12-3-6;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3;1-2;;;;/h2,4-5,8-16,25-26H,3,6-7,17,29H2,1H3,(H2,30,31)(H,33,35);5-12,19-20H,2-4,13H2,1H3,(H2,24,25)(H,27,29);2-5H,1H3,(H2,11,12)(H,15,16);2-3H,1H3,(H2,9,10);1-2H,(H2,8,9)(H,10,11);2H,1H3;2*1H4;;1H2/q;;;;;;;;+1;/p-1/t25-,26-;19-,20-;;;;;;;;/m00......../s1.
What are the key properties of sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide?
sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide has a molecular weight of 1723.37 g/mol, XLogP of 8.68, 17 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-N-[(1S,2S)-2-[[4-(3-aminophenyl)phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-N-[(1S,2S)-2-[(4-bromophenyl)methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;2-amino-5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid;methane;methanol;methyl 2-amino-5-bromopyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 157395064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).