2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid

C30H33ClFN5O3 — CID 170606139

About 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid

2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid (PubChem CID 170606139) has the molecular formula C30H33ClFN5O3 and a molecular weight of 566.08 g/mol. Its IUPAC name is 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
• PubChem CID: 170606139
• Molecular Formula: C30H33ClFN5O3
• Molecular Weight: 566.08 g/mol
• Exact Mass: 565.23
• IUPAC Name: 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)nc1
• InChI: InChI=1S/C30H33ClFN5O3/c1-18(28(39)40)19-6-11-25(33-15-19)35-12-13-37(30(4,5)17-35)27(38)23-9-10-24-26(34-23)29(2,3)16-36(24)20-7-8-21(31)22(32)14-20/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,39,40)
• InChIKey: LORJYDLZPMXICV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.08
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid?

The IUPAC name of 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid (CID 170606139) is 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid?

The canonical SMILES for 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid is CC(C(=O)O)c1ccc(N2CCN(C(=O)c3ccc4c(n3)C(C)(C)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)nc1.

What is the InChIKey of 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid?

The InChIKey is LORJYDLZPMXICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN5O3/c1-18(28(39)40)19-6-11-25(33-15-19)35-12-13-37(30(4,5)17-35)27(38)23-9-10-24-26(34-23)29(2,3)16-36(24)20-7-8-21(31)22(32)14-20/h6-11,14-15,18H,12-13,16-17H2,1-5H3,(H,39,40).

What are the key properties of 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid?

2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid has a molecular weight of 566.08 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 170606139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).