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

C34H37ClFN5O3 — CID 163389880

About methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (PubChem CID 163389880) has the molecular formula C34H37ClFN5O3 and a molecular weight of 618.15 g/mol. Its IUPAC name is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
• PubChem CID: 163389880
• Molecular Formula: C34H37ClFN5O3
• Molecular Weight: 618.15 g/mol
• Exact Mass: 617.26
• IUPAC Name: methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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(C5(C)CCC5)c4n3)C(C)(C)C2)nc1C
• InChI: InChI=1S/C34H37ClFN5O3/c1-20-16-28(37-21(2)29(20)32(43)44-6)39-14-15-40(33(3,4)19-39)31(42)27-11-9-23-24(22-8-10-25(35)26(36)17-22)18-41(30(23)38-27)34(5)12-7-13-34/h8-11,16-18H,7,12-15,19H2,1-6H3
• InChIKey: FNLYEYUPJVMQHI-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.15
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate (CID 163389880) is methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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-(1-methylcyclobutyl)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-(1-methylcyclobutyl)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(C5(C)CCC5)c4n3)C(C)(C)C2)nc1C.

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

The InChIKey is FNLYEYUPJVMQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN5O3/c1-20-16-28(37-21(2)29(20)32(43)44-6)39-14-15-40(33(3,4)19-39)31(42)27-11-9-23-24(22-8-10-25(35)26(36)17-22)18-41(30(23)38-27)34(5)12-7-13-34/h8-11,16-18H,7,12-15,19H2,1-6H3.

What are the key properties of methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)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-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate has a molecular weight of 618.15 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 163389880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).