4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid

C22H26F2N2O3 — CID 150234427

IUPAC4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
SMILESCc1cnc(OC2CCCC2)c(-c2cc(F)c(CNCCCC(=O)O)c(F)c2)c1
InChIInChI=1S/C22H26F2N2O3/c1-14-9-17(22(26-12-14)29-16-5-2-3-6-16)15-10-19(23)18(20(24)11-15)13-25-8-4-7-21(27)28/h9-12,16,25H,2-8,13H2,1H3,(H,27,28)
InChIKeyFWEQQVRJBYLRPZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.61
Rot. Bonds9

About 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid

4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid (PubChem CID 150234427) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
PubChem CID150234427
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
SMILESCc1cnc(OC2CCCC2)c(-c2cc(F)c(CNCCCC(=O)O)c(F)c2)c1
InChIInChI=1S/C22H26F2N2O3/c1-14-9-17(22(26-12-14)29-16-5-2-3-6-16)15-10-19(23)18(20(24)11-15)13-25-8-4-7-21(27)28/h9-12,16,25H,2-8,13H2,1H3,(H,27,28)
InChIKeyFWEQQVRJBYLRPZ-UHFFFAOYSA-N
XLogP4.61
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid (CID 150234427) is 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid is Cc1cnc(OC2CCCC2)c(-c2cc(F)c(CNCCCC(=O)O)c(F)c2)c1.
What is the InChIKey of 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
The InChIKey is FWEQQVRJBYLRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-14-9-17(22(26-12-14)29-16-5-2-3-6-16)15-10-19(23)18(20(24)11-15)13-25-8-4-7-21(27)28/h9-12,16,25H,2-8,13H2,1H3,(H,27,28).
What are the key properties of 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid?
4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-cyclopentyloxy-5-methyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid is sourced from PubChem (CID 150234427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).