6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C108H150Cl4F2N22O7S3 — CID 158139624

About 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 158139624) has the molecular formula C108H150Cl4F2N22O7S3 and a molecular weight of 2144.54 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• PubChem CID: 158139624
• Molecular Formula: C108H150Cl4F2N22O7S3
• Molecular Weight: 2144.54 g/mol
• Exact Mass: 2140.99
• IUPAC Name: 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
• SMILES: CCCCCCN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CSCCCN(C(=O)Nc1ccc(F)cc1)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(N)=N/C#N)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CC2)CC1
• InChI: InChI=1S/C30H43ClFN5O2.C28H39ClFN5O2S.C26H36ClN5O2S.C24H32ClN7OS/c1-5-6-7-8-17-37(30(39)35-25-11-9-24(32)10-12-25)26-14-18-36(19-15-26)22(3)13-16-33-29(38)28-21(2)20-27(31)34-23(28)4;1-19-18-25(29)32-21(3)26(19)27(36)31-13-10-20(2)34-15-11-24(12-16-34)35(14-5-17-38-4)28(37)33-23-8-6-22(30)7-9-23;1-17-14-23(27)29-19(3)24(17)25(33)28-10-6-18(2)31-11-7-22(8-12-31)32(15-20-9-13-35-16-20)26(34)30-21-4-5-21;1-16-12-21(25)30-18(3)22(16)23(33)28-8-4-17(2)31-9-5-20(6-10-31)32(24(27)29-15-26)13-19-7-11-34-14-19/h9-12,20,22,26H,5-8,13-19H2,1-4H3,(H,33,38)(H,35,39);6-9,18,20,24H,5,10-17H2,1-4H3,(H,31,36)(H,33,37);9,13-14,16,18,21-22H,4-8,10-12,15H2,1-3H3,(H,28,33)(H,30,34);7,11-12,14,17,20H,4-6,8-10,13H2,1-3H3,(H2,27,29)(H,28,33)/t22-;20-;18-;17-/m1111/s1
• InChIKey: FTTWVNDQNKXINY-CVAHRRCQSA-N
• XLogP: 20.77
• TPSA: 343.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2144.54
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 158139624) is 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is CCCCCCN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CSCCCN(C(=O)Nc1ccc(F)cc1)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(N)=N/C#N)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NC2CC2)CC1.

What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

The InChIKey is FTTWVNDQNKXINY-CVAHRRCQSA-N. The full InChI is InChI=1S/C30H43ClFN5O2.C28H39ClFN5O2S.C26H36ClN5O2S.C24H32ClN7OS/c1-5-6-7-8-17-37(30(39)35-25-11-9-24(32)10-12-25)26-14-18-36(19-15-26)22(3)13-16-33-29(38)28-21(2)20-27(31)34-23(28)4;1-19-18-25(29)32-21(3)26(19)27(36)31-13-10-20(2)34-15-11-24(12-16-34)35(14-5-17-38-4)28(37)33-23-8-6-22(30)7-9-23;1-17-14-23(27)29-19(3)24(17)25(33)28-10-6-18(2)31-11-7-22(8-12-31)32(15-20-9-13-35-16-20)26(34)30-21-4-5-21;1-16-12-21(25)30-18(3)22(16)23(33)28-8-4-17(2)31-9-5-20(6-10-31)32(24(27)29-15-26)13-19-7-11-34-14-19/h9-12,20,22,26H,5-8,13-19H2,1-4H3,(H,33,38)(H,35,39);6-9,18,20,24H,5,10-17H2,1-4H3,(H,31,36)(H,33,37);9,13-14,16,18,21-22H,4-8,10-12,15H2,1-3H3,(H,28,33)(H,30,34);7,11-12,14,17,20H,4-6,8-10,13H2,1-3H3,(H2,27,29)(H,28,33)/t22-;20-;18-;17-/m1111/s1.

What are the key properties of 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?

6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 2144.54 g/mol, XLogP of 20.77, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3R)-3-[4-[(N'-cyanocarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[cyclopropylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-hexylamino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(3-methylsulfanylpropyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 158139624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).