N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide

C28H35I3N6O4 — CID 118182636

About N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide

N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide (PubChem CID 118182636) has the molecular formula C28H35I3N6O4 and a molecular weight of 900.34 g/mol. Its IUPAC name is N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide
• PubChem CID: 118182636
• Molecular Formula: C28H35I3N6O4
• Molecular Weight: 900.34 g/mol
• Exact Mass: 899.99
• IUPAC Name: N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide
• SMILES: COc1cc2nn(CC(=O)N3CCC(C(C)(O)C(I)(I)I)CC3)cc2cc1NC(=O)c1cccc(NCC(C)C)n1
• InChI: InChI=1S/C28H35I3N6O4/c1-17(2)14-32-24-7-5-6-20(33-24)26(39)34-22-12-18-15-37(35-21(18)13-23(22)41-4)16-25(38)36-10-8-19(9-11-36)27(3,40)28(29,30)31/h5-7,12-13,15,17,19,40H,8-11,14,16H2,1-4H3,(H,32,33)(H,34,39)
• InChIKey: GPFWNPMCOTYFNY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.34
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide?

The IUPAC name of N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide (CID 118182636) is N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide is COc1cc2nn(CC(=O)N3CCC(C(C)(O)C(I)(I)I)CC3)cc2cc1NC(=O)c1cccc(NCC(C)C)n1.

What is the InChIKey of N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide?

The InChIKey is GPFWNPMCOTYFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35I3N6O4/c1-17(2)14-32-24-7-5-6-20(33-24)26(39)34-22-12-18-15-37(35-21(18)13-23(22)41-4)16-25(38)36-10-8-19(9-11-36)27(3,40)28(29,30)31/h5-7,12-13,15,17,19,40H,8-11,14,16H2,1-4H3,(H,32,33)(H,34,39).

What are the key properties of N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide?

N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide has a molecular weight of 900.34 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-(2-hydroxy-1,1,1-triiodopropan-2-yl)piperidin-1-yl]-2-oxoethyl]-6-methoxyindazol-5-yl]-6-(2-methylpropylamino)pyridine-2-carboxamide is sourced from PubChem (CID 118182636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).