4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine

C50H50ClF7N12O4 — CID 157158700

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine (PubChem CID 157158700) has the molecular formula C50H50ClF7N12O4 and a molecular weight of 1051.47 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
• PubChem CID: 157158700
• Molecular Formula: C50H50ClF7N12O4
• Molecular Weight: 1051.47 g/mol
• Exact Mass: 1050.37
• IUPAC Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
• SMILES: O=C(NC1CCNCC1)c1cnc2n(O)ccc(F)c1-2.On1ccc(-c2ccc(N3CCNCC3)cc2)c2c(C(F)(F)F)cnc1-2.On1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(C(F)(F)F)cnc1-2
• InChI: InChI=1S/C19H18ClF3N4O.C18H17F3N4O.C13H15FN4O2/c20-14-3-1-13(2-4-14)12-25-7-9-26(10-8-25)16-5-6-27(28)18-17(16)15(11-24-18)19(21,22)23;19-18(20,21)15-11-23-17-16(15)14(5-8-25(17)26)12-1-3-13(4-2-12)24-9-6-22-7-10-24;14-10-3-6-18(20)12-11(10)9(7-16-12)13(19)17-8-1-4-15-5-2-8/h1-6,11,28H,7-10,12H2;1-5,8,11,22,26H,6-7,9-10H2;3,6-8,15,20H,1-2,4-5H2,(H,17,19)
• InChIKey: DDDDGCOLOQKFOL-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 177.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1051.47
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine (CID 157158700) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine is O=C(NC1CCNCC1)c1cnc2n(O)ccc(F)c1-2.On1ccc(-c2ccc(N3CCNCC3)cc2)c2c(C(F)(F)F)cnc1-2.On1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(C(F)(F)F)cnc1-2.

What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?

The InChIKey is DDDDGCOLOQKFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O.C18H17F3N4O.C13H15FN4O2/c20-14-3-1-13(2-4-14)12-25-7-9-26(10-8-25)16-5-6-27(28)18-17(16)15(11-24-18)19(21,22)23;19-18(20,21)15-11-23-17-16(15)14(5-8-25(17)26)12-1-3-13(4-2-12)24-9-6-22-7-10-24;14-10-3-6-18(20)12-11(10)9(7-16-12)13(19)17-8-1-4-15-5-2-8/h1-6,11,28H,7-10,12H2;1-5,8,11,22,26H,6-7,9-10H2;3,6-8,15,20H,1-2,4-5H2,(H,17,19).

What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 1051.47 g/mol, XLogP of 8.39, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157158700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).