[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate

C37H40N4O4S — CID 138618420

About [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate

[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate (PubChem CID 138618420) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate.

Molecular Properties

• Compound Name: [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate
• PubChem CID: 138618420
• Molecular Formula: C37H40N4O4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.28
• IUPAC Name: [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate
• SMILES: CCCC(=O)OC1CCCC1C(C#N)(C1=CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)C=C1)c1ccccc1
• InChI: InChI=1S/C37H40N4O4S/c1-2-7-36(42)45-35-11-6-10-34(35)37(27-38,29-8-4-3-5-9-29)30-18-22-40(23-19-30)24-28-25-41(26-28)31-12-14-32(15-13-31)46(43,44)33-16-20-39-21-17-33/h3-5,8-9,12-22,28,34-35H,2,6-7,10-11,23-26H2,1H3
• InChIKey: CQIPQAFLFXFUDD-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 103.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate?

The IUPAC name of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate (CID 138618420) is [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate.

What is the SMILES notation for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate?

The canonical SMILES for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate is CCCC(=O)OC1CCCC1C(C#N)(C1=CCN(CC2CN(c3ccc(S(=O)(=O)c4ccncc4)cc3)C2)C=C1)c1ccccc1.

What is the InChIKey of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate?

The InChIKey is CQIPQAFLFXFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-2-7-36(42)45-35-11-6-10-34(35)37(27-38,29-8-4-3-5-9-29)30-18-22-40(23-19-30)24-28-25-41(26-28)31-12-14-32(15-13-31)46(43,44)33-16-20-39-21-17-33/h3-5,8-9,12-22,28,34-35H,2,6-7,10-11,23-26H2,1H3.

What are the key properties of [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate?

[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate has a molecular weight of 636.82 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]-2H-pyridin-4-yl]methyl]cyclopentyl] butanoate is sourced from PubChem (CID 138618420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).