2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

C134H161F3N24O9S3 — CID 157062132

About 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone

2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone (PubChem CID 157062132) has the molecular formula C134H161F3N24O9S3 and a molecular weight of 2405.12 g/mol. Its IUPAC name is 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone.

Molecular Properties

• Compound Name: 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
• PubChem CID: 157062132
• Molecular Formula: C134H161F3N24O9S3
• Molecular Weight: 2405.12 g/mol
• Exact Mass: 2403.20
• IUPAC Name: 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone
• SMILES: Cc1cc(C)c(C(=O)N2CCN(c3cccnn3)[C@H](CN)C2)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5ncccc5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4[N+]#[C-])CC3)c2C)[C@@H](C)C1
• InChI: InChI=1S/C35H42FN5O2S.C34H42N6O3S.C33H39FN6O3S.C32H38FN7O/c1-23-20-24(2)33(26(4)28(23)21-27-14-16-39(17-15-27)31-12-8-7-11-30(31)38-5)35(42)41-19-18-40(22-25(41)3)32-13-9-10-29(36)34(32)44(6,37)43;1-22-8-9-30(28(17-22)20-35)38-13-10-27(11-14-38)19-29-23(2)18-24(3)32(26(29)5)34(41)40-16-15-39(21-25(40)4)33-31(44(36,42)43)7-6-12-37-33;1-21-16-22(2)31(33(41)40-15-14-39(20-23(40)3)32-30(44(36,42)43)6-5-11-37-32)24(4)28(21)17-25-9-12-38(13-10-25)29-8-7-27(34)18-26(29)19-35;1-21-15-22(2)31(32(41)39-13-14-40(27(19-35)20-39)30-5-4-10-36-37-30)23(3)28(21)16-24-8-11-38(12-9-24)29-7-6-26(33)17-25(29)18-34/h7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;6-9,12,17-18,25,27H,10-11,13-16,19,21H2,1-5H3,(H2,36,42,43);5-8,11,16,18,23,25H,9-10,12-15,17,20H2,1-4H3,(H2,36,42,43);4-7,10,15,17,24,27H,8-9,11-14,16,19-20,35H2,1-3H3/t25-,44+;25-;23-;27-/m0001/s1
• InChIKey: ABLKDLVHUPTLCQ-ACQQRTDOSA-N
• XLogP: 20.43
• TPSA: 421.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.12
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?

The IUPAC name of 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone (CID 157062132) is 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone.

What is the SMILES notation for 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?

The canonical SMILES for 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone is Cc1cc(C)c(C(=O)N2CCN(c3cccnn3)[C@H](CN)C2)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(N)(=O)=O)C[C@@H]2C)c(C)c1CC1CCN(c2ccc(F)cc2C#N)CC1.Cc1ccc(N2CCC(Cc3c(C)cc(C)c(C(=O)N4CCN(c5ncccc5S(N)(=O)=O)C[C@@H]4C)c3C)CC2)c(C#N)c1.[H]N=[S@](C)(=O)c1c(F)cccc1N1CCN(C(=O)c2c(C)cc(C)c(CC3CCN(c4ccccc4[N+]#[C-])CC3)c2C)[C@@H](C)C1.

What is the InChIKey of 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?

The InChIKey is ABLKDLVHUPTLCQ-ACQQRTDOSA-N. The full InChI is InChI=1S/C35H42FN5O2S.C34H42N6O3S.C33H39FN6O3S.C32H38FN7O/c1-23-20-24(2)33(26(4)28(23)21-27-14-16-39(17-15-27)31-12-8-7-11-30(31)38-5)35(42)41-19-18-40(22-25(41)3)32-13-9-10-29(36)34(32)44(6,37)43;1-22-8-9-30(28(17-22)20-35)38-13-10-27(11-14-38)19-29-23(2)18-24(3)32(26(29)5)34(41)40-16-15-39(21-25(40)4)33-31(44(36,42)43)7-6-12-37-33;1-21-16-22(2)31(33(41)40-15-14-39(20-23(40)3)32-30(44(36,42)43)6-5-11-37-32)24(4)28(21)17-25-9-12-38(13-10-25)29-8-7-27(34)18-26(29)19-35;1-21-15-22(2)31(32(41)39-13-14-40(27(19-35)20-39)30-5-4-10-36-37-30)23(3)28(21)16-24-8-11-38(12-9-24)29-7-6-26(33)17-25(29)18-34/h7-13,20,25,27,37H,14-19,21-22H2,1-4,6H3;6-9,12,17-18,25,27H,10-11,13-16,19,21H2,1-5H3,(H2,36,42,43);5-8,11,16,18,23,25H,9-10,12-15,17,20H2,1-4H3,(H2,36,42,43);4-7,10,15,17,24,27H,8-9,11-14,16,19-20,35H2,1-3H3/t25-,44+;25-;23-;27-/m0001/s1.

What are the key properties of 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone?

2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone has a molecular weight of 2405.12 g/mol, XLogP of 20.43, 24 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(3R)-3-(aminomethyl)-4-pyridazin-3-ylpiperazine-1-carbonyl]-2,4,6-trimethylphenyl]methyl]piperidin-1-yl]-5-fluorobenzonitrile;2-[(3S)-4-[3-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;2-[(3S)-4-[3-[[1-(2-cyano-4-methylphenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]-3-methylpiperazin-1-yl]pyridine-3-sulfonamide;[(2S)-4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]-2-methylpiperazin-1-yl]-[3-[[1-(2-isocyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylphenyl]methanone is sourced from PubChem (CID 157062132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).