2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

C124H145N29O12S3 — CID 157144123

IUPAC2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1
InChIInChI=1S/C32H38N8O4S.C31H37N7O3S.C31H35N7O2.C30H35N7O3S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31;1-21-17-22(2)29(35-26(21)18-24-10-13-36(14-11-24)27-8-5-4-7-25(27)19-32)31(39)38-16-15-37(20-23(38)3)30-28(42(33,40)41)9-6-12-34-30;1-21-18-22(2)27(35-24-9-12-36(13-10-24)28-8-4-3-6-23(28)20-32)19-26(21)31(40)38-16-14-37(15-17-38)30-25(29(33)39)7-5-11-34-30;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44);4-9,12,17,23-24H,10-11,13-16,18,20H2,1-3H3,(H2,33,40,41);3-8,11,18-19,24,35H,9-10,12-17H2,1-2H3,(H2,33,39);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;23-;;/m.0../s1
InChIKeyAKNCEJBFWFWMPJ-FYGZFEGNSA-N
MW2329.92 g/mol
LogP12.31
Rot. Bonds26

About 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (PubChem CID 157144123) has the molecular formula C124H145N29O12S3 and a molecular weight of 2329.92 g/mol. Its IUPAC name is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
PubChem CID157144123
Molecular FormulaC124H145N29O12S3
Molecular Weight2329.92 g/mol
Exact Mass2328.08
IUPAC Name2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1
InChIInChI=1S/C32H38N8O4S.C31H37N7O3S.C31H35N7O2.C30H35N7O3S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31;1-21-17-22(2)29(35-26(21)18-24-10-13-36(14-11-24)27-8-5-4-7-25(27)19-32)31(39)38-16-15-37(20-23(38)3)30-28(42(33,40)41)9-6-12-34-30;1-21-18-22(2)27(35-24-9-12-36(13-10-24)28-8-4-3-6-23(28)20-32)19-26(21)31(40)38-16-14-37(15-17-38)30-25(29(33)39)7-5-11-34-30;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44);4-9,12,17,23-24H,10-11,13-16,18,20H2,1-3H3,(H2,33,40,41);3-8,11,18-19,24,35H,9-10,12-17H2,1-2H3,(H2,33,39);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;23-;;/m.0../s1
InChIKeyAKNCEJBFWFWMPJ-FYGZFEGNSA-N
XLogP12.31
TPSA561.59 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms168
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002329.92
LogP ≤ 512.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Analyze 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide (CID 157144123) is 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)CC2)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)nc1CC1CCN(c2ccccc2C#N)CC1.Cc1cc(C)c(N(CC(N)=O)C2CCN(c3ccccc3C#N)CC2)cc1C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1.
What is the InChIKey of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
The InChIKey is AKNCEJBFWFWMPJ-FYGZFEGNSA-N. The full InChI is InChI=1S/C32H38N8O4S.C31H37N7O3S.C31H35N7O2.C30H35N7O3S/c1-22-18-23(2)28(40(21-30(34)41)25-9-12-37(13-10-25)27-7-4-3-6-24(27)20-33)19-26(22)32(42)39-16-14-38(15-17-39)31-29(45(35,43)44)8-5-11-36-31;1-21-17-22(2)29(35-26(21)18-24-10-13-36(14-11-24)27-8-5-4-7-25(27)19-32)31(39)38-16-15-37(20-23(38)3)30-28(42(33,40)41)9-6-12-34-30;1-21-18-22(2)27(35-24-9-12-36(13-10-24)28-8-4-3-6-23(28)20-32)19-26(21)31(40)38-16-14-37(15-17-38)30-25(29(33)39)7-5-11-34-30;1-21-18-22(2)28(30(38)37-16-14-36(15-17-37)29-27(41(32,39)40)8-5-11-33-29)34-25(21)19-23-9-12-35(13-10-23)26-7-4-3-6-24(26)20-31/h3-8,11,18-19,25H,9-10,12-17,21H2,1-2H3,(H2,34,41)(H2,35,43,44);4-9,12,17,23-24H,10-11,13-16,18,20H2,1-3H3,(H2,33,40,41);3-8,11,18-19,24,35H,9-10,12-17H2,1-2H3,(H2,33,39);3-8,11,18,23H,9-10,12-17,19H2,1-2H3,(H2,32,39,40)/t;23-;;/m.0../s1.
What are the key properties of 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide?
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide has a molecular weight of 2329.92 g/mol, XLogP of 12.31, 26 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-carboxamide;2-[N-[1-(2-cyanophenyl)piperidin-4-yl]-2,4-dimethyl-5-[4-(3-sulfamoyl-2-pyridinyl)piperazine-1-carbonyl]anilino]acetamide;2-[(3S)-4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[4-[6-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-3,5-dimethylpyridine-2-carbonyl]piperazin-1-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 157144123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).