2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride

C82H90Br2ClN11O15S — CID 159232229

IUPAC2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2N)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1.COC(=O)c1ccnc(Br)c1.Cl.O=C(O)c1ccnc(Br)c1
InChIInChI=1S/C33H39N3O5S.C18H19N3O4.C18H21N3O2.C7H6BrNO2.C6H4BrNO2.ClH/c1-33(2,3)41-30(37)14-18-42-22-23-9-8-10-24(19-23)31(38)35-28-12-11-26(36-16-6-5-7-17-36)21-27(28)29-20-25(13-15-34-29)32(39)40-4;1-25-18(22)13-7-8-19-16(11-13)15-12-14(5-6-17(15)21(23)24)20-9-3-2-4-10-20;1-23-18(22)13-7-8-20-17(11-13)15-12-14(5-6-16(15)19)21-9-3-2-4-10-21;1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;/h8-13,15,19-21H,5-7,14,16-18,22H2,1-4H3,(H,35,38);5-8,11-12H,2-4,9-10H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;2-4H,1H3;1-3H,(H,9,10);1H
InChIKeyFSAQKIVZYVAIRB-UHFFFAOYSA-N
MW1697.01 g/mol
LogP16.88
Rot. Bonds19

About 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride

2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride (PubChem CID 159232229) has the molecular formula C82H90Br2ClN11O15S and a molecular weight of 1697.01 g/mol. Its IUPAC name is 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride
PubChem CID159232229
Molecular FormulaC82H90Br2ClN11O15S
Molecular Weight1697.01 g/mol
Exact Mass1693.44
IUPAC Name2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride
SMILESCOC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2N)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1.COC(=O)c1ccnc(Br)c1.Cl.O=C(O)c1ccnc(Br)c1
InChIInChI=1S/C33H39N3O5S.C18H19N3O4.C18H21N3O2.C7H6BrNO2.C6H4BrNO2.ClH/c1-33(2,3)41-30(37)14-18-42-22-23-9-8-10-24(19-23)31(38)35-28-12-11-26(36-16-6-5-7-17-36)21-27(28)29-20-25(13-15-34-29)32(39)40-4;1-25-18(22)13-7-8-19-16(11-13)15-12-14(5-6-17(15)21(23)24)20-9-3-2-4-10-20;1-23-18(22)13-7-8-20-17(11-13)15-12-14(5-6-16(15)19)21-9-3-2-4-10-21;1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;/h8-13,15,19-21H,5-7,14,16-18,22H2,1-4H3,(H,35,38);5-8,11-12H,2-4,9-10H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;2-4H,1H3;1-3H,(H,9,10);1H
InChIKeyFSAQKIVZYVAIRB-UHFFFAOYSA-N
XLogP16.88
TPSA341.23 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001697.01
LogP ≤ 516.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride?
The IUPAC name of 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride (CID 159232229) is 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride.
What is the SMILES notation for 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride?
The canonical SMILES for 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride is COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2N)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(CSCCC(=O)OC(C)(C)C)c2)c1.COC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c1.COC(=O)c1ccnc(Br)c1.Cl.O=C(O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride?
The InChIKey is FSAQKIVZYVAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O5S.C18H19N3O4.C18H21N3O2.C7H6BrNO2.C6H4BrNO2.ClH/c1-33(2,3)41-30(37)14-18-42-22-23-9-8-10-24(19-23)31(38)35-28-12-11-26(36-16-6-5-7-17-36)21-27(28)29-20-25(13-15-34-29)32(39)40-4;1-25-18(22)13-7-8-19-16(11-13)15-12-14(5-6-17(15)21(23)24)20-9-3-2-4-10-20;1-23-18(22)13-7-8-20-17(11-13)15-12-14(5-6-16(15)19)21-9-3-2-4-10-21;1-11-7(10)5-2-3-9-6(8)4-5;7-5-3-4(6(9)10)1-2-8-5;/h8-13,15,19-21H,5-7,14,16-18,22H2,1-4H3,(H,35,38);5-8,11-12H,2-4,9-10H2,1H3;5-8,11-12H,2-4,9-10,19H2,1H3;2-4H,1H3;1-3H,(H,9,10);1H.
What are the key properties of 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride?
2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride has a molecular weight of 1697.01 g/mol, XLogP of 16.88, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine-4-carboxylic acid;methyl 2-(2-amino-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;methyl 2-bromopyridine-4-carboxylate;methyl 2-[2-[[3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylmethyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carboxylate;methyl 2-(2-nitro-5-piperidin-1-ylphenyl)pyridine-4-carboxylate;hydrochloride is sourced from PubChem (CID 159232229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).