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

C26H34N4O10S — CID 71494646

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

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine (PubChem CID 71494646) has the molecular formula C26H34N4O10S and a molecular weight of 594.64 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
• PubChem CID: 71494646
• Molecular Formula: C26H34N4O10S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.20
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
• SMILES: COc1cnc2c(c1)c(C)cn2S(=O)(=O)c1ccc(OC)c(NC2CCN(C)CC2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C22H28N4O4S.C4H6O6/c1-15-14-26(22-19(15)11-17(29-3)13-23-22)31(27,28)18-5-6-21(30-4)20(12-18)24-16-7-9-25(2)10-8-16;5-1(3(7)8)2(6)4(9)10/h5-6,11-14,16,24H,7-10H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: KJRYXPJBACRNPT-LREBCSMRSA-N
• XLogP: 0.98
• TPSA: 200.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine (CID 71494646) is (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine.

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

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine is COc1cnc2c(c1)c(C)cn2S(=O)(=O)c1ccc(OC)c(NC2CCN(C)CC2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

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

The InChIKey is KJRYXPJBACRNPT-LREBCSMRSA-N. The full InChI is InChI=1S/C22H28N4O4S.C4H6O6/c1-15-14-26(22-19(15)11-17(29-3)13-23-22)31(27,28)18-5-6-21(30-4)20(12-18)24-16-7-9-25(2)10-8-16;5-1(3(7)8)2(6)4(9)10/h5-6,11-14,16,24H,7-10H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

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

(2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine has a molecular weight of 594.64 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;N-[2-methoxy-5-(5-methoxy-3-methylpyrrolo[2,3-b]pyridin-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71494646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).