(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H40FN3O4 — CID 135206529

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(OCC(C)C)nc2F)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H40FN3O4/c1-17(2)16-35-21-10-9-19(25(29)31-21)20-15-30-18(3)22(24(26(33)34)36-27(4,5)6)23(20)32-13-11-28(7,8)12-14-32/h9-10,15,17,24H,11-14,16H2,1-8H3,(H,33,34)/t24-/m0/s1
InChIKeyQWHPSYLMLQZCMZ-DEOSSOPVSA-N
MW501.64 g/mol
LogP6.19
Rot. Bonds8

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206529) has the molecular formula C28H40FN3O4 and a molecular weight of 501.64 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206529
Molecular FormulaC28H40FN3O4
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccc(OCC(C)C)nc2F)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C28H40FN3O4/c1-17(2)16-35-21-10-9-19(25(29)31-21)20-15-30-18(3)22(24(26(33)34)36-27(4,5)6)23(20)32-13-11-28(7,8)12-14-32/h9-10,15,17,24H,11-14,16H2,1-8H3,(H,33,34)/t24-/m0/s1
InChIKeyQWHPSYLMLQZCMZ-DEOSSOPVSA-N
XLogP6.19
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.64
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-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 (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206529) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCC(C)C)nc2F)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QWHPSYLMLQZCMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H40FN3O4/c1-17(2)16-35-21-10-9-19(25(29)31-21)20-15-30-18(3)22(24(26(33)34)36-27(4,5)6)23(20)32-13-11-28(7,8)12-14-32/h9-10,15,17,24H,11-14,16H2,1-8H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 501.64 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-fluoro-6-(2-methylpropoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).