acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane

C124H164N18O17S2 — CID 159092471

About acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane

acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane (PubChem CID 159092471) has the molecular formula C124H164N18O17S2 and a molecular weight of 2242.92 g/mol. Its IUPAC name is acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane.

Molecular Properties

• Compound Name: acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane
• PubChem CID: 159092471
• Molecular Formula: C124H164N18O17S2
• Molecular Weight: 2242.92 g/mol
• Exact Mass: 2241.20
• IUPAC Name: acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane
• SMILES: C.C.CC(=O)O.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCN)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1
• InChI: InChI=1S/C59H74N10O7S.C32H40N6O2.C29H38N2O6S.C2H4O2.2CH4/c1-36(2)69-48-29-43(28-46(47(48)33-64-69)50(71)18-17-45-38(4)26-37(3)27-51(45)72)42-16-19-52(61-32-42)67-24-22-66(23-25-67)21-20-60-53(73)10-9-11-54(74)65-56(59(6,7)8)58(76)68-34-44(70)30-49(68)57(75)62-31-40-12-14-41(15-13-40)55-39(5)63-35-77-55;1-21(2)38-29-18-25(24-5-8-32(34-19-24)37-13-11-36(10-9-33)12-14-37)17-27(28(29)20-35-38)30(39)7-6-26-23(4)15-22(3)16-31(26)40;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-2(3)4;;/h12-16,19,26,28-29,32-33,35-36,44,49,56,70H,9-11,17-18,20-25,27,30-31,34H2,1-8H3,(H,60,73)(H,62,75)(H,65,74);5,8,15,17-21H,6-7,9-14,16,33H2,1-4H3;8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);1H3,(H,3,4);2*1H4/t44-,49+,56-;;22-,23-,24+;;;/m1.1.../s1
• InChIKey: CJGWHHZXRMVYOY-DIAMGLKRSA-N
• XLogP: 18.31
• TPSA: 471.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.92
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane?

The IUPAC name of acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane (CID 159092471) is acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane.

What is the SMILES notation for acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane?

The canonical SMILES for acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane is C.C.CC(=O)O.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCN)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.CC1=CC(C)=C(CCC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CC4)nc3)cc3c2cnn3C(C)C)C(=O)C1.Cc1ncsc1-c1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CC(=O)CCCC(=O)O)C(C)(C)C)cc1.

What is the InChIKey of acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane?

The InChIKey is CJGWHHZXRMVYOY-DIAMGLKRSA-N. The full InChI is InChI=1S/C59H74N10O7S.C32H40N6O2.C29H38N2O6S.C2H4O2.2CH4/c1-36(2)69-48-29-43(28-46(47(48)33-64-69)50(71)18-17-45-38(4)26-37(3)27-51(45)72)42-16-19-52(61-32-42)67-24-22-66(23-25-67)21-20-60-53(73)10-9-11-54(74)65-56(59(6,7)8)58(76)68-34-44(70)30-49(68)57(75)62-31-40-12-14-41(15-13-40)55-39(5)63-35-77-55;1-21(2)38-29-18-25(24-5-8-32(34-19-24)37-13-11-36(10-9-33)12-14-37)17-27(28(29)20-35-38)30(39)7-6-26-23(4)15-22(3)16-31(26)40;1-18-27(38-17-30-18)20-11-8-19(9-12-20)10-13-25(34)24-15-22(33)16-31(24)28(37)23(29(2,3)4)14-21(32)6-5-7-26(35)36;1-2(3)4;;/h12-16,19,26,28-29,32-33,35-36,44,49,56,70H,9-11,17-18,20-25,27,30-31,34H2,1-8H3,(H,60,73)(H,62,75)(H,65,74);5,8,15,17-21H,6-7,9-14,16,33H2,1-4H3;8-9,11-12,17,22-24,33H,5-7,10,13-16H2,1-4H3,(H,35,36);1H3,(H,3,4);2*1H4/t44-,49+,56-;;22-,23-,24+;;;/m1.1.../s1.

What are the key properties of acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane?

acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane has a molecular weight of 2242.92 g/mol, XLogP of 18.31, 41 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[3-[6-[6-[4-(2-aminoethyl)piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazol-4-yl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one;N-[2-[4-[5-[4-[3-(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)propanoyl]-1-propan-2-ylindazol-6-yl]-2-pyridinyl]piperazin-1-yl]ethyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pentanediamide;(7S)-7-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-8,8-dimethyl-5-oxononanoic acid;methane is sourced from PubChem (CID 159092471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).