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2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

C25H32ClFN4O4 — CID 130252400

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@H]4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C25H32ClFN4O4/c1-14-13-31(20(16(14)3)9-24(32)33)17-7-19(27)25(29-10-17)35-22-5-6-30(12-15(22)2)21-8-23(34-4)28-11-18(21)26/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,32,33)/t14-,15?,16+,20+,22?/m0/s1
InChIKeyJNUPUJSDEYWBJO-LKZHXITKSA-N
MW507.01 g/mol
LogP4.51
Rot. Bonds7

About 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid

2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (PubChem CID 130252400) has the molecular formula C25H32ClFN4O4 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
PubChem CID130252400
Molecular FormulaC25H32ClFN4O4
Molecular Weight507.01 g/mol
Exact Mass506.21
IUPAC Name2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@H]4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C25H32ClFN4O4/c1-14-13-31(20(16(14)3)9-24(32)33)17-7-19(27)25(29-10-17)35-22-5-6-30(12-15(22)2)21-8-23(34-4)28-11-18(21)26/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,32,33)/t14-,15?,16+,20+,22?/m0/s1
InChIKeyJNUPUJSDEYWBJO-LKZHXITKSA-N
XLogP4.51
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid (CID 130252400) is 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ncc(N4C[C@H](C)[C@@H](C)[C@H]4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
The InChIKey is JNUPUJSDEYWBJO-LKZHXITKSA-N. The full InChI is InChI=1S/C25H32ClFN4O4/c1-14-13-31(20(16(14)3)9-24(32)33)17-7-19(27)25(29-10-17)35-22-5-6-30(12-15(22)2)21-8-23(34-4)28-11-18(21)26/h7-8,10-11,14-16,20,22H,5-6,9,12-13H2,1-4H3,(H,32,33)/t14-,15?,16+,20+,22?/m0/s1.
What are the key properties of 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid?
2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid has a molecular weight of 507.01 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3,4-dimethylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 130252400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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