N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

C55H57Cl3N12O8S — CID 158922852

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 158922852) has the molecular formula C55H57Cl3N12O8S and a molecular weight of 1152.56 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 158922852
• Molecular Formula: C55H57Cl3N12O8S
• Molecular Weight: 1152.56 g/mol
• Exact Mass: 1150.32
• IUPAC Name: N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Clc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C22H21ClN6O.C15H12ClN3O2.C9H11NO5S.C7H5ClN2.2CH4/c1-13-7-21(24)27-14(2)19(13)10-26-22(30)15-5-6-25-18(9-15)12-29-11-16-8-17(23)3-4-20(16)28-29;1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;8-6-1-2-7-5(3-6)4-9-10-7;;/h3-9,11H,10,12H2,1-2H3,(H2,24,27)(H,26,30);2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-4H,(H,9,10);2*1H4
• InChIKey: JIBDJIWSBKPBHF-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 266.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.56
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 158922852) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Cc1cc(N)nc(C)c1CNC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Clc1ccc2[nH]ncc2c1.

What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The InChIKey is JIBDJIWSBKPBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O.C15H12ClN3O2.C9H11NO5S.C7H5ClN2.2CH4/c1-13-7-21(24)27-14(2)19(13)10-26-22(30)15-5-6-25-18(9-15)12-29-11-16-8-17(23)3-4-20(16)28-29;1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;8-6-1-2-7-5(3-6)4-9-10-7;;/h3-9,11H,10,12H2,1-2H3,(H2,24,27)(H,26,30);2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-4H,(H,9,10);2*1H4.

What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 1152.56 g/mol, XLogP of 10.41, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxamide;5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 158922852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).