N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C156H217Cl8FN34O11S3 — CID 160914197

IUPACN-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESC/N=C(\NC(C)=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCCC(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.[C-]#[N+]C=C(NCC)C(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C28H38ClFN4O3.C28H38ClN5OS.C26H36ClN7OS.C26H37ClN6O2S.C25H31Cl2N7O2.C23H37Cl2N5O2/c1-18-17-25(29)32-20(3)26(18)28(36)31-13-9-19(2)34-14-10-21(11-15-34)24(12-16-37-4)27(35)33-23-7-5-22(30)6-8-23;1-6-31-25(17-30-5)24(16-22-10-14-36-18-22)23-8-12-34(13-9-23)20(3)7-11-32-28(35)27-19(2)15-26(29)33-21(27)4;1-5-29-26(31-17-28)34(15-21-9-13-36-16-21)22-7-11-33(12-8-22)19(3)6-10-30-25(35)24-18(2)14-23(27)32-20(24)4;1-17-14-23(27)30-19(3)24(17)25(35)29-10-6-18(2)32-11-7-22(8-12-32)33(15-21-9-13-36-16-21)26(28-5)31-20(4)34;1-16-13-21(26)32-23(27)22(16)24(35)30-10-7-17(2)33-11-8-20(9-12-33)34(25(36)29-3)15-19-6-4-5-18(14-28)31-19;1-5-7-12-30(23(32)26-6-2)18-9-13-29(14-10-18)17(4)8-11-27-22(31)20-16(3)15-19(24)28-21(20)25/h5-8,17,19,21,24H,9-16H2,1-4H3,(H,31,36)(H,33,35);10,14-15,17-18,20,23-24,31H,6-9,11-13,16H2,1-4H3,(H,32,35);9,13-14,16,19,22H,5-8,10-12,15H2,1-4H3,(H,29,31)(H,30,35);9,13-14,16,18,22H,6-8,10-12,15H2,1-5H3,(H,29,35)(H,28,31,34);4-6,13,17,20H,7-12,15H2,1-3H3,(H,29,36)(H,30,35);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t19-,24?;20-,24?;19-;18-;2*17-/m111111/s1
InChIKeySRENKSGOKHWSDK-JYWYLMBESA-N
MW3143.50 g/mol
LogP27.49
Rot. Bonds57

About N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 160914197) has the molecular formula C156H217Cl8FN34O11S3 and a molecular weight of 3143.50 g/mol. Its IUPAC name is N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID160914197
Molecular FormulaC156H217Cl8FN34O11S3
Molecular Weight3143.50 g/mol
Exact Mass3137.41
IUPAC NameN-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESC/N=C(\NC(C)=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCCC(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.[C-]#[N+]C=C(NCC)C(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C28H38ClFN4O3.C28H38ClN5OS.C26H36ClN7OS.C26H37ClN6O2S.C25H31Cl2N7O2.C23H37Cl2N5O2/c1-18-17-25(29)32-20(3)26(18)28(36)31-13-9-19(2)34-14-10-21(11-15-34)24(12-16-37-4)27(35)33-23-7-5-22(30)6-8-23;1-6-31-25(17-30-5)24(16-22-10-14-36-18-22)23-8-12-34(13-9-23)20(3)7-11-32-28(35)27-19(2)15-26(29)33-21(27)4;1-5-29-26(31-17-28)34(15-21-9-13-36-16-21)22-7-11-33(12-8-22)19(3)6-10-30-25(35)24-18(2)14-23(27)32-20(24)4;1-17-14-23(27)30-19(3)24(17)25(35)29-10-6-18(2)32-11-7-22(8-12-32)33(15-21-9-13-36-16-21)26(28-5)31-20(4)34;1-16-13-21(26)32-23(27)22(16)24(35)30-10-7-17(2)33-11-8-20(9-12-33)34(25(36)29-3)15-19-6-4-5-18(14-28)31-19;1-5-7-12-30(23(32)26-6-2)18-9-13-29(14-10-18)17(4)8-11-27-22(31)20-16(3)15-19(24)28-21(20)25/h5-8,17,19,21,24H,9-16H2,1-4H3,(H,31,36)(H,33,35);10,14-15,17-18,20,23-24,31H,6-9,11-13,16H2,1-4H3,(H,32,35);9,13-14,16,19,22H,5-8,10-12,15H2,1-4H3,(H,29,31)(H,30,35);9,13-14,16,18,22H,6-8,10-12,15H2,1-5H3,(H,29,35)(H,28,31,34);4-6,13,17,20H,7-12,15H2,1-3H3,(H,29,36)(H,30,35);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t19-,24?;20-,24?;19-;18-;2*17-/m111111/s1
InChIKeySRENKSGOKHWSDK-JYWYLMBESA-N
XLogP27.49
TPSA523.58 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds57
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003143.50
LogP ≤ 527.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 160914197) is N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is C/N=C(\NC(C)=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CC/N=C(\NC#N)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCCCN(C(=O)NCC)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.COCCC(C(=O)Nc1ccc(F)cc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.[C-]#[N+]C=C(NCC)C(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is SRENKSGOKHWSDK-JYWYLMBESA-N. The full InChI is InChI=1S/C28H38ClFN4O3.C28H38ClN5OS.C26H36ClN7OS.C26H37ClN6O2S.C25H31Cl2N7O2.C23H37Cl2N5O2/c1-18-17-25(29)32-20(3)26(18)28(36)31-13-9-19(2)34-14-10-21(11-15-34)24(12-16-37-4)27(35)33-23-7-5-22(30)6-8-23;1-6-31-25(17-30-5)24(16-22-10-14-36-18-22)23-8-12-34(13-9-23)20(3)7-11-32-28(35)27-19(2)15-26(29)33-21(27)4;1-5-29-26(31-17-28)34(15-21-9-13-36-16-21)22-7-11-33(12-8-22)19(3)6-10-30-25(35)24-18(2)14-23(27)32-20(24)4;1-17-14-23(27)30-19(3)24(17)25(35)29-10-6-18(2)32-11-7-22(8-12-32)33(15-21-9-13-36-16-21)26(28-5)31-20(4)34;1-16-13-21(26)32-23(27)22(16)24(35)30-10-7-17(2)33-11-8-20(9-12-33)34(25(36)29-3)15-19-6-4-5-18(14-28)31-19;1-5-7-12-30(23(32)26-6-2)18-9-13-29(14-10-18)17(4)8-11-27-22(31)20-16(3)15-19(24)28-21(20)25/h5-8,17,19,21,24H,9-16H2,1-4H3,(H,31,36)(H,33,35);10,14-15,17-18,20,23-24,31H,6-9,11-13,16H2,1-4H3,(H,32,35);9,13-14,16,19,22H,5-8,10-12,15H2,1-4H3,(H,29,31)(H,30,35);9,13-14,16,18,22H,6-8,10-12,15H2,1-5H3,(H,29,35)(H,28,31,34);4-6,13,17,20H,7-12,15H2,1-3H3,(H,29,36)(H,30,35);15,17-18H,5-14H2,1-4H3,(H,26,32)(H,27,31)/t19-,24?;20-,24?;19-;18-;2*17-/m111111/s1.
What are the key properties of N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 3143.50 g/mol, XLogP of 27.49, 57 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[(N-acetyl-N'-methylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-chloro-2,4-dimethylpyridine-3-carboxamide;N-[(3R)-3-[4-[butyl(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(N-cyano-N'-ethylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[3-(ethylamino)-4-isocyano-1-thiophen-3-ylbut-3-en-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[1-(4-fluoroanilino)-4-methoxy-1-oxobutan-2-yl]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(methylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 160914197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).