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

C32H35ClFN5O4 — CID 163389735

About methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)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-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 163389735) has the molecular formula C32H35ClFN5O4 and a molecular weight of 608.11 g/mol. Its IUPAC name is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)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-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• PubChem CID: 163389735
• Molecular Formula: C32H35ClFN5O4
• Molecular Weight: 608.11 g/mol
• Exact Mass: 607.24
• IUPAC Name: methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• SMILES: COCCn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)OC)c(C)n4)CC3(C)C)nc21
• InChI: InChI=1S/C32H35ClFN5O4/c1-19-15-27(35-20(2)28(19)31(41)43-6)38-11-12-39(32(3,4)18-38)30(40)26-10-8-22-23(21-7-9-24(33)25(34)16-21)17-37(13-14-42-5)29(22)36-26/h7-10,15-17H,11-14,18H2,1-6H3
• InChIKey: PAVDOFOKRJQTLW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.11
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)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-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 163389735) is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is COCCn1cc(-c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C)c(C(=O)OC)c(C)n4)CC3(C)C)nc21.

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

The InChIKey is PAVDOFOKRJQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O4/c1-19-15-27(35-20(2)28(19)31(41)43-6)38-11-12-39(32(3,4)18-38)30(40)26-10-8-22-23(21-7-9-24(33)25(34)16-21)17-37(13-14-42-5)29(22)36-26/h7-10,15-17H,11-14,18H2,1-6H3.

What are the key properties of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)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-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 608.11 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 163389735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).