methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate

C35H26F3N3O3 — CID 166089784

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate (PubChem CID 166089784) has the molecular formula C35H26F3N3O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate
• PubChem CID: 166089784
• Molecular Formula: C35H26F3N3O3
• Molecular Weight: 593.61 g/mol
• Exact Mass: 593.19
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate
• SMILES: COC(=O)c1ccc2cc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C3CC34CC4)c2c1
• InChI: InChI=1S/C35H26F3N3O3/c1-43-34(42)22-8-7-21-12-25(41(31(21)15-22)32-17-35(32)9-10-35)13-24-14-29(38)26(16-28(24)37)30-3-2-4-33(40-30)44-19-23-6-5-20(18-39)11-27(23)36/h2-8,11-12,14-16,32H,9-10,13,17,19H2,1H3
• InChIKey: HZCMXTYDGCYTCC-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 77.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.61
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate (CID 166089784) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate is COC(=O)c1ccc2cc(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)n(C3CC34CC4)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate?

The InChIKey is HZCMXTYDGCYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F3N3O3/c1-43-34(42)22-8-7-21-12-25(41(31(21)15-22)32-17-35(32)9-10-35)13-24-14-29(38)26(16-28(24)37)30-3-2-4-33(40-30)44-19-23-6-5-20(18-39)11-27(23)36/h2-8,11-12,14-16,32H,9-10,13,17,19H2,1H3.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate has a molecular weight of 593.61 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-1-spiro[2.2]pentan-2-ylindole-6-carboxylate is sourced from PubChem (CID 166089784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).