6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate

C131H174Cl5N25O15S5 — CID 172935972

IUPAC6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate
SMILESCO/N=C/C(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.COC(=O)c1ccc(CNC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)C2(C#N)CC2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1
InChIInChI=1S/C32H40ClN5O4S.C27H34ClN5O2S.C25H34ClN5O3S.C24H34ClN5O3S.C23H32ClN5O3S/c1-21-17-28(33)36-23(3)29(21)30(39)34-13-9-22(2)37-14-10-27(11-15-37)38(19-25-12-16-43-20-25)32(41)35-18-24-5-7-26(8-6-24)31(40)42-4;1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27;1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20;1-16-13-21(25)27-18(3)22(16)23(31)26-9-5-17(2)29-10-6-20(7-11-29)30(24(32)28-33-4)14-19-8-12-34-15-19;1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h5-8,12,16-17,20,22,27H,9-11,13-15,18-19H2,1-4H3,(H,34,39)(H,35,41);7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34);8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33);8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,31)(H,28,32);7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/b;;28-14+;;/t;19-;18-;17-;16-/m.1111/s1
InChIKeyHMRPVLBIIBQSSQ-NUQWWLBMSA-N
MW2676.59 g/mol
LogP22.50
Rot. Bonds47

About 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate

6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate (PubChem CID 172935972) has the molecular formula C131H174Cl5N25O15S5 and a molecular weight of 2676.59 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate
PubChem CID172935972
Molecular FormulaC131H174Cl5N25O15S5
Molecular Weight2676.59 g/mol
Exact Mass2672.07
IUPAC Name6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate
SMILESCO/N=C/C(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.COC(=O)c1ccc(CNC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)C2(C#N)CC2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1
InChIInChI=1S/C32H40ClN5O4S.C27H34ClN5O2S.C25H34ClN5O3S.C24H34ClN5O3S.C23H32ClN5O3S/c1-21-17-28(33)36-23(3)29(21)30(39)34-13-9-22(2)37-14-10-27(11-15-37)38(19-25-12-16-43-20-25)32(41)35-18-24-5-7-26(8-6-24)31(40)42-4;1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27;1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20;1-16-13-21(25)27-18(3)22(16)23(31)26-9-5-17(2)29-10-6-20(7-11-29)30(24(32)28-33-4)14-19-8-12-34-15-19;1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h5-8,12,16-17,20,22,27H,9-11,13-15,18-19H2,1-4H3,(H,34,39)(H,35,41);7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34);8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33);8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,31)(H,28,32);7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/b;;28-14+;;/t;19-;18-;17-;16-/m.1111/s1
InChIKeyHMRPVLBIIBQSSQ-NUQWWLBMSA-N
XLogP22.50
TPSA464.93 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.59
LogP ≤ 522.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate with MolForge

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Related Compounds

6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15940803
6-chloro-N-[(3R)-3-[4-[(2-methoxyiminoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 87569818
6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15941082
6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458118
6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-1-(ethylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 89014915
5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
CID 143378917
6-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 143378881
2,6-dichloro-N-[(3R)-3-[4-[ethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 15942350
4-[[[[1-[(2R)-4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoic acid;2,6-dichloro-N-[(3R)-3-[4-[cyanomethoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[propan-2-yloxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[prop-2-enoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 162206202
6-chloro-N-[3-[4-[[(2E)-2-[(Z)-2-(hydroxyamino)ethenyl]penta-2,4-dienyl]carbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 143378793
N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
CID 59458129
4,6-dimethyl-5-[3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butylcarbamoyl]pyridine-2-carboxylic acid
CID 68773466

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate (CID 172935972) is 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate is CO/N=C/C(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.COC(=O)c1ccc(CNC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)C2(C#N)CC2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate?
The InChIKey is HMRPVLBIIBQSSQ-NUQWWLBMSA-N. The full InChI is InChI=1S/C32H40ClN5O4S.C27H34ClN5O2S.C25H34ClN5O3S.C24H34ClN5O3S.C23H32ClN5O3S/c1-21-17-28(33)36-23(3)29(21)30(39)34-13-9-22(2)37-14-10-27(11-15-37)38(19-25-12-16-43-20-25)32(41)35-18-24-5-7-26(8-6-24)31(40)42-4;1-18-14-23(28)31-20(3)24(18)25(34)30-10-4-19(2)32-11-5-22(6-12-32)33(15-21-7-13-36-16-21)26(35)27(17-29)8-9-27;1-17-13-22(26)29-19(3)24(17)25(33)27-9-5-18(2)30-10-6-21(7-11-30)31(23(32)14-28-34-4)15-20-8-12-35-16-20;1-16-13-21(25)27-18(3)22(16)23(31)26-9-5-17(2)29-10-6-20(7-11-29)30(24(32)28-33-4)14-19-8-12-34-15-19;1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h5-8,12,16-17,20,22,27H,9-11,13-15,18-19H2,1-4H3,(H,34,39)(H,35,41);7,13-14,16,19,22H,4-6,8-12,15H2,1-3H3,(H,30,34);8,12-14,16,18,21H,5-7,9-11,15H2,1-4H3,(H,27,33);8,12-13,15,17,20H,5-7,9-11,14H2,1-4H3,(H,26,31)(H,28,32);7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/b;;28-14+;;/t;19-;18-;17-;16-/m.1111/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate?
6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate has a molecular weight of 2676.59 g/mol, XLogP of 22.50, 47 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[(1-cyanocyclopropanecarbonyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[(2E)-2-methoxyiminoacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;methyl 4-[[[[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-(thiophen-3-ylmethyl)carbamoyl]amino]methyl]benzoate is sourced from PubChem (CID 172935972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).