N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

C25H31ClN4O9S — CID 71494497

About N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid

N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 71494497) has the molecular formula C25H31ClN4O9S and a molecular weight of 599.06 g/mol. Its IUPAC name is N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 71494497
• Molecular Formula: C25H31ClN4O9S
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.15
• IUPAC Name: N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: COc1ccc(S(=O)(=O)n2cc(C)c3nc(Cl)ccc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C21H25ClN4O3S.C4H6O6/c1-14-13-26(18-5-7-20(22)24-21(14)18)30(27,28)16-4-6-19(29-3)17(12-16)23-15-8-10-25(2)11-9-15;5-1(3(7)8)2(6)4(9)10/h4-7,12-13,15,23H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: NEDQJFWEYMGFNK-LREBCSMRSA-N
• XLogP: 1.63
• TPSA: 191.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 71494497) is N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is COc1ccc(S(=O)(=O)n2cc(C)c3nc(Cl)ccc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is NEDQJFWEYMGFNK-LREBCSMRSA-N. The full InChI is InChI=1S/C21H25ClN4O3S.C4H6O6/c1-14-13-26(18-5-7-20(22)24-21(14)18)30(27,28)16-4-6-19(29-3)17(12-16)23-15-8-10-25(2)11-9-15;5-1(3(7)8)2(6)4(9)10/h4-7,12-13,15,23H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid?

N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 599.06 g/mol, XLogP of 1.63, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-chloro-3-methylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 71494497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).