5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane

C28H31ClN6O2 — CID 156651576

About 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane

5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane (PubChem CID 156651576) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane.

Molecular Properties

• Compound Name: 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane
• PubChem CID: 156651576
• Molecular Formula: C28H31ClN6O2
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.22
• IUPAC Name: 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane
• SMILES: CC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CNC4=O)ccnc21
• InChI: InChI=1S/C26H25ClN6O2.C2H6/c1-32-9-7-18-17(4-8-28-25(18)32)23-19-14-30-26(35)24(19)21(12-20(23)27)31-22-3-2-15(13-29-22)33-10-5-16(34)6-11-33;1-2/h2-4,7-9,12-13,16,34H,5-6,10-11,14H2,1H3,(H,29,31)(H,30,35);1-2H3
• InChIKey: JUAQHYKDCKUHLK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 95.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane?

The IUPAC name of 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane (CID 156651576) is 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane.

What is the SMILES notation for 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane?

The canonical SMILES for 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane is CC.Cn1ccc2c(-c3c(Cl)cc(Nc4ccc(N5CCC(O)CC5)cn4)c4c3CNC4=O)ccnc21.

What is the InChIKey of 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane?

The InChIKey is JUAQHYKDCKUHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2.C2H6/c1-32-9-7-18-17(4-8-28-25(18)32)23-19-14-30-26(35)24(19)21(12-20(23)27)31-22-3-2-15(13-29-22)33-10-5-16(34)6-11-33;1-2/h2-4,7-9,12-13,16,34H,5-6,10-11,14H2,1H3,(H,29,31)(H,30,35);1-2H3.

What are the key properties of 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane?

5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane has a molecular weight of 519.05 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;ethane is sourced from PubChem (CID 156651576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).