methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

C32H35ClFN5O3 — CID 176656715

About methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate

methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (PubChem CID 176656715) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
• PubChem CID: 176656715
• Molecular Formula: C32H35ClFN5O3
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.24
• IUPAC Name: methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
• SMILES: COC(=O)Cc1ccc(N2CCN(C(=O)c3ccc4c(n3)C3(CC(C)C3)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)nc1
• InChI: InChI=1S/C32H35ClFN5O3/c1-20-15-32(16-20)19-38(22-6-7-23(33)24(34)14-22)26-9-8-25(36-29(26)32)30(41)39-12-11-37(18-31(39,2)3)27-10-5-21(17-35-27)13-28(40)42-4/h5-10,14,17,20H,11-13,15-16,18-19H2,1-4H3
• InChIKey: JBIJGUFQEOBYIZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The IUPAC name of methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate (CID 176656715) is methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate.

What is the SMILES notation for methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The canonical SMILES for methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is COC(=O)Cc1ccc(N2CCN(C(=O)c3ccc4c(n3)C3(CC(C)C3)CN4c3ccc(Cl)c(F)c3)C(C)(C)C2)nc1.

What is the InChIKey of methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

The InChIKey is JBIJGUFQEOBYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-20-15-32(16-20)19-38(22-6-7-23(33)24(34)14-22)26-9-8-25(36-29(26)32)30(41)39-12-11-37(18-31(39,2)3)27-10-5-21(17-35-27)13-28(40)42-4/h5-10,14,17,20H,11-13,15-16,18-19H2,1-4H3.

What are the key properties of methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate?

methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate has a molecular weight of 592.12 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 176656715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).