6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C32H35ClFN5O4 — CID 175970339

About 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 175970339) has the molecular formula C32H35ClFN5O4 and a molecular weight of 608.11 g/mol. Its IUPAC name is 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• PubChem CID: 175970339
• Molecular Formula: C32H35ClFN5O4
• Molecular Weight: 608.11 g/mol
• Exact Mass: 607.24
• IUPAC Name: 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
• SMILES: COC1CC2(C1)CN(c1ccc(Cl)c(F)c1)c1ccc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc12
• InChI: InChI=1S/C32H35ClFN5O4/c1-18-12-26(35-19(2)27(18)30(41)42)37-10-11-39(31(3,4)16-37)29(40)24-8-9-25-28(36-24)32(14-21(15-32)43-5)17-38(25)20-6-7-22(33)23(34)13-20/h6-9,12-13,21H,10-11,14-17H2,1-5H3,(H,41,42)
• InChIKey: PTYOUXIUKBKELA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 175970339) is 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is COC1CC2(C1)CN(c1ccc(Cl)c(F)c1)c1ccc(C(=O)N3CCN(c4cc(C)c(C(=O)O)c(C)n4)CC3(C)C)nc12.

What is the InChIKey of 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

The InChIKey is PTYOUXIUKBKELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O4/c1-18-12-26(35-19(2)27(18)30(41)42)37-10-11-39(31(3,4)16-37)29(40)24-8-9-25-28(36-24)32(14-21(15-32)43-5)17-38(25)20-6-7-22(33)23(34)13-20/h6-9,12-13,21H,10-11,14-17H2,1-5H3,(H,41,42).

What are the key properties of 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?

6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 608.11 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 175970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).