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

C24H29ClN4O8S — CID 71494181

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

N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 71494181) has the molecular formula C24H29ClN4O8S and a molecular weight of 569.04 g/mol. Its IUPAC name is N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 71494181
• Molecular Formula: C24H29ClN4O8S
• Molecular Weight: 569.04 g/mol
• Exact Mass: 568.14
• IUPAC Name: N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: Cc1cn(S(=O)(=O)c2cccc(NC3CCN(C)CC3)c2)c2ncc(Cl)cc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C20H23ClN4O2S.C4H6O6/c1-14-13-25(20-19(14)10-15(21)12-22-20)28(26,27)18-5-3-4-17(11-18)23-16-6-8-24(2)9-7-16;5-1(3(7)8)2(6)4(9)10/h3-5,10-13,16,23H,6-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: LWWZNBCCJKSXOI-LREBCSMRSA-N
• XLogP: 1.62
• TPSA: 182.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.04
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 71494181) is N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid.

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

The canonical SMILES for N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is Cc1cn(S(=O)(=O)c2cccc(NC3CCN(C)CC3)c2)c2ncc(Cl)cc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

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

The InChIKey is LWWZNBCCJKSXOI-LREBCSMRSA-N. The full InChI is InChI=1S/C20H23ClN4O2S.C4H6O6/c1-14-13-25(20-19(14)10-15(21)12-22-20)28(26,27)18-5-3-4-17(11-18)23-16-6-8-24(2)9-7-16;5-1(3(7)8)2(6)4(9)10/h3-5,10-13,16,23H,6-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

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

N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 569.04 g/mol, XLogP of 1.62, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloro-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 71494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).