2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid

C24H30FN3O4 — CID 130252340

IUPAC2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)CC2)c1
InChIInChI=1S/C24H30FN3O4/c1-16-11-18(12-24(29)30)28(15-16)17-3-6-23(26-14-17)32-19-7-9-27(10-8-19)22-13-20(31-2)4-5-21(22)25/h3-6,13-14,16,18-19H,7-12,15H2,1-2H3,(H,29,30)/t16-,18+/m1/s1
InChIKeyZLGDQFXTMGPYGK-AEFFLSMTSA-N
MW443.52 g/mol
LogP3.97
Rot. Bonds7

About 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid

2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid (PubChem CID 130252340) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid
PubChem CID130252340
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)CC2)c1
InChIInChI=1S/C24H30FN3O4/c1-16-11-18(12-24(29)30)28(15-16)17-3-6-23(26-14-17)32-19-7-9-27(10-8-19)22-13-20(31-2)4-5-21(22)25/h3-6,13-14,16,18-19H,7-12,15H2,1-2H3,(H,29,30)/t16-,18+/m1/s1
InChIKeyZLGDQFXTMGPYGK-AEFFLSMTSA-N
XLogP3.97
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid (CID 130252340) is 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](C)C[C@H]4CC(=O)O)cn3)CC2)c1.
What is the InChIKey of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is ZLGDQFXTMGPYGK-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-16-11-18(12-24(29)30)28(15-16)17-3-6-23(26-14-17)32-19-7-9-27(10-8-19)22-13-20(31-2)4-5-21(22)25/h3-6,13-14,16,18-19H,7-12,15H2,1-2H3,(H,29,30)/t16-,18+/m1/s1.
What are the key properties of 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 443.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-1-[6-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxy-3-pyridinyl]-4-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).