2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H43FN4O4 — CID 146373557

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-n2cccn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H43FN4O4/c1-24-29(32(34(42)43)45-35(2,3)4)31(40-21-17-36(5,6)18-22-40)30(33(39-24)41-20-7-19-38-41)26-10-14-28(15-11-26)44-23-16-25-8-12-27(37)13-9-25/h7-15,19-20,32H,16-18,21-23H2,1-6H3,(H,42,43)
InChIKeyRNLHSAAXCSDACK-UHFFFAOYSA-N
MW614.76 g/mol
LogP7.57
Rot. Bonds10

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373557) has the molecular formula C36H43FN4O4 and a molecular weight of 614.76 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146373557
Molecular FormulaC36H43FN4O4
Molecular Weight614.76 g/mol
Exact Mass614.33
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(-n2cccn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H43FN4O4/c1-24-29(32(34(42)43)45-35(2,3)4)31(40-21-17-36(5,6)18-22-40)30(33(39-24)41-20-7-19-38-41)26-10-14-28(15-11-26)44-23-16-25-8-12-27(37)13-9-25/h7-15,19-20,32H,16-18,21-23H2,1-6H3,(H,42,43)
InChIKeyRNLHSAAXCSDACK-UHFFFAOYSA-N
XLogP7.57
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373557) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-n2cccn2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RNLHSAAXCSDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O4/c1-24-29(32(34(42)43)45-35(2,3)4)31(40-21-17-36(5,6)18-22-40)30(33(39-24)41-20-7-19-38-41)26-10-14-28(15-11-26)44-23-16-25-8-12-27(37)13-9-25/h7-15,19-20,32H,16-18,21-23H2,1-6H3,(H,42,43).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 614.76 g/mol, XLogP of 7.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).