6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C135H193Cl6FN30O7S3 — CID 160922999

About 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 160922999) has the molecular formula C135H193Cl6FN30O7S3 and a molecular weight of 2676.15 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• PubChem CID: 160922999
• Molecular Formula: C135H193Cl6FN30O7S3
• Molecular Weight: 2676.15 g/mol
• Exact Mass: 2671.29
• IUPAC Name: 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
• SMILES: CCC(C)CN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C(C)C)NC#N)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1.[C-]#[N+]C=C(NCC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
• InChI: InChI=1S/C29H41ClFN5O2.C27H36ClN7OS.C27H38ClN7OS.C27H37ClN6OS.C25H41Cl2N5O2/c1-6-19(2)18-36(29(38)34-24-9-7-23(31)8-10-24)25-12-15-35(16-13-25)21(4)11-14-32-28(37)27-20(3)17-26(30)33-22(27)5;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;1-18(2)32-27(31-17-29)35(15-22-9-13-37-16-22)23-7-11-34(12-8-23)20(4)6-10-30-26(36)25-19(3)14-24(28)33-21(25)5;1-6-30-25(16-29-5)34(17-22-10-14-36-18-22)23-8-12-33(13-9-23)20(3)7-11-31-27(35)26-19(2)15-24(28)32-21(26)4;1-5-7-8-9-14-32(25(34)28-6-2)20-11-15-31(16-12-20)19(4)10-13-29-24(33)22-18(3)17-21(26)30-23(22)27/h7-10,17,19,21,25H,6,11-16,18H2,1-5H3,(H,32,37)(H,34,38);9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33);9,13-14,16,18,20,23H,6-8,10-12,15H2,1-5H3,(H,30,36)(H,31,32);10,14-16,18,20,23,30H,6-9,11-13,17H2,1-4H3,(H,31,35);17,19-20H,5-16H2,1-4H3,(H,28,34)(H,29,33)/t19?,21-;19-;2*20-;19-/m11111/s1
• InChIKey: SSGTYJIMEYHSQI-YFTZKERGSA-N
• XLogP: 25.74
• TPSA: 413.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 51
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2676.15
LogP ≤ 5	25.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 160922999) is 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is CCC(C)CN(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C(C)C)NC#N)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)/C(=N/C2CC2)NC#N)CC1.[C-]#[N+]C=C(NCC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.

What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

The InChIKey is SSGTYJIMEYHSQI-YFTZKERGSA-N. The full InChI is InChI=1S/C29H41ClFN5O2.C27H36ClN7OS.C27H38ClN7OS.C27H37ClN6OS.C25H41Cl2N5O2/c1-6-19(2)18-36(29(38)34-24-9-7-23(31)8-10-24)25-12-15-35(16-13-25)21(4)11-14-32-28(37)27-20(3)17-26(30)33-22(27)5;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;1-18(2)32-27(31-17-29)35(15-22-9-13-37-16-22)23-7-11-34(12-8-23)20(4)6-10-30-26(36)25-19(3)14-24(28)33-21(25)5;1-6-30-25(16-29-5)34(17-22-10-14-36-18-22)23-8-12-33(13-9-23)20(3)7-11-31-27(35)26-19(2)15-24(28)32-21(26)4;1-5-7-8-9-14-32(25(34)28-6-2)20-11-15-31(16-12-20)19(4)10-13-29-24(33)22-18(3)17-21(26)30-23(22)27/h7-10,17,19,21,25H,6,11-16,18H2,1-5H3,(H,32,37)(H,34,38);9,13-14,16,19,22-23H,4-8,10-12,15H2,1-3H3,(H,30,36)(H,31,33);9,13-14,16,18,20,23H,6-8,10-12,15H2,1-5H3,(H,30,36)(H,31,32);10,14-16,18,20,23,30H,6-9,11-13,17H2,1-4H3,(H,31,35);17,19-20H,5-16H2,1-4H3,(H,28,34)(H,29,33)/t19?,21-;19-;2*20-;19-/m11111/s1.

What are the key properties of 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?

6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 2676.15 g/mol, XLogP of 25.74, 51 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-cyclopropylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-propan-2-ylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[[1-(ethylamino)-2-isocyanoethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(4-fluorophenyl)carbamoyl-(2-methylbutyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[ethylcarbamoyl(hexyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 160922999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).