6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C104H148Cl4F2N24O7S3 — CID 159656636

About 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 159656636) has the molecular formula C104H148Cl4F2N24O7S3 and a molecular weight of 2122.50 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 159656636
• Molecular Formula: C104H148Cl4F2N24O7S3
• Molecular Weight: 2122.50 g/mol
• Exact Mass: 2118.98
• IUPAC Name: 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: CCCN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCNC(=O)N(CCSCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(F)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1
• InChI: InChI=1S/C27H37ClFN5O2.C27H38ClN7O2S.C27H36FN7OS.C23H37Cl2N5O2S/c1-5-14-34(27(36)32-22-8-6-21(29)7-9-22)23-11-15-33(16-12-23)19(3)10-13-30-26(35)25-18(2)17-24(28)31-20(25)4;1-19-15-24(28)33-21(3)25(19)26(36)30-9-5-20(2)34-11-6-23(7-12-34)35(16-22-8-14-38-17-22)27(32-18-29)31-10-13-37-4;1-18-14-24(28)32-20(3)25(18)26(36)30-10-6-19(2)34-11-7-23(8-12-34)35(15-21-9-13-37-16-21)27(31-17-29)33-22-4-5-22;1-5-26-23(32)30(13-14-33-6-2)18-8-11-29(12-9-18)17(4)7-10-27-22(31)20-16(3)15-19(24)28-21(20)25/h6-9,17,19,23H,5,10-16H2,1-4H3,(H,30,35)(H,32,36);8,14-15,17,20,23H,5-7,9-13,16H2,1-4H3,(H,30,36)(H,31,32);9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t19-;20-;19-;17-/m1111/s1
• InChIKey: MSGLZJJXIIDKQK-VFKVPESFSA-N
• XLogP: 17.79
• TPSA: 357.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2122.50
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 159656636) is 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is CCCN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCNC(=O)N(CCSCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1cc(F)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1.

What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The InChIKey is MSGLZJJXIIDKQK-VFKVPESFSA-N. The full InChI is InChI=1S/C27H37ClFN5O2.C27H38ClN7O2S.C27H36FN7OS.C23H37Cl2N5O2S/c1-5-14-34(27(36)32-22-8-6-21(29)7-9-22)23-11-15-33(16-12-23)19(3)10-13-30-26(35)25-18(2)17-24(28)31-20(25)4;1-19-15-24(28)33-21(3)25(19)26(36)30-9-5-20(2)34-11-6-23(7-12-34)35(16-22-8-14-38-17-22)27(32-18-29)31-10-13-37-4;1-18-14-24(28)32-20(3)25(18)26(36)30-10-6-19(2)34-11-7-23(8-12-34)35(15-21-9-13-37-16-21)27(31-17-29)33-22-4-5-22;1-5-26-23(32)30(13-14-33-6-2)18-8-11-29(12-9-18)17(4)7-10-27-22(31)20-16(3)15-19(24)28-21(20)25/h6-9,17,19,23H,5,10-16H2,1-4H3,(H,30,35)(H,32,36);8,14-15,17,20,23H,5-7,9-13,16H2,1-4H3,(H,30,36)(H,31,32);9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t19-;20-;19-;17-/m1111/s1.

What are the key properties of 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 2122.50 g/mol, XLogP of 17.79, 40 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3R)-3-[4-[[N-cyano-N'-(2-methoxyethyl)carbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-propylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(2-ethylsulfanylethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 159656636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).