methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

C34H33ClFN7O3 — CID 170938115

About methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate

methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 170938115) has the molecular formula C34H33ClFN7O3 and a molecular weight of 642.14 g/mol. Its IUPAC name is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• PubChem CID: 170938115
• Molecular Formula: C34H33ClFN7O3
• Molecular Weight: 642.14 g/mol
• Exact Mass: 641.23
• IUPAC Name: methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• SMILES: COC(=O)c1c(C)cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cnccn5)c4n3)C(C)(C)C2)nc1C
• InChI: InChI=1S/C34H33ClFN7O3/c1-20-14-29(39-21(2)30(20)33(45)46-5)41-12-13-43(34(3,4)19-41)32(44)28-9-7-24-25(22-6-8-26(35)27(36)15-22)18-42(31(24)40-28)17-23-16-37-10-11-38-23/h6-11,14-16,18H,12-13,17,19H2,1-5H3
• InChIKey: ZUIBBZMXYFQANM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 170938115) is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The canonical SMILES for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COC(=O)c1c(C)cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cnccn5)c4n3)C(C)(C)C2)nc1C.

What is the InChIKey of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

The InChIKey is ZUIBBZMXYFQANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClFN7O3/c1-20-14-29(39-21(2)30(20)33(45)46-5)41-12-13-43(34(3,4)19-41)32(44)28-9-7-24-25(22-6-8-26(35)27(36)15-22)18-42(31(24)40-28)17-23-16-37-10-11-38-23/h6-11,14-16,18H,12-13,17,19H2,1-5H3.

What are the key properties of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate?

methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 642.14 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 170938115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).