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

C24H30ClFN4O4 — CID 123685487

IUPAC2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4CC(F)C(C)C4CC(=O)O)cn3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H30ClFN4O4/c1-14-12-29(20-8-23(33-3)28-11-17(20)25)7-6-21(14)34-22-5-4-16(10-27-22)30-13-18(26)15(2)19(30)9-24(31)32/h4-5,8,10-11,14-15,18-19,21H,6-7,9,12-13H2,1-3H3,(H,31,32)
InChIKeyDNRUCXNCKXDAFU-UHFFFAOYSA-N
MW492.98 g/mol
LogP4.07
Rot. Bonds7

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

2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123685487) has the molecular formula C24H30ClFN4O4 and a molecular weight of 492.98 g/mol. Its IUPAC name is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID123685487
Molecular FormulaC24H30ClFN4O4
Molecular Weight492.98 g/mol
Exact Mass492.19
IUPAC Name2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4CC(F)C(C)C4CC(=O)O)cn3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H30ClFN4O4/c1-14-12-29(20-8-23(33-3)28-11-17(20)25)7-6-21(14)34-22-5-4-16(10-27-22)30-13-18(26)15(2)19(30)9-24(31)32/h4-5,8,10-11,14-15,18-19,21H,6-7,9,12-13H2,1-3H3,(H,31,32)
InChIKeyDNRUCXNCKXDAFU-UHFFFAOYSA-N
XLogP4.07
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid (CID 123685487) is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4CC(F)C(C)C4CC(=O)O)cn3)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is DNRUCXNCKXDAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O4/c1-14-12-29(20-8-23(33-3)28-11-17(20)25)7-6-21(14)34-22-5-4-16(10-27-22)30-13-18(26)15(2)19(30)9-24(31)32/h4-5,8,10-11,14-15,18-19,21H,6-7,9,12-13H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?
2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 492.98 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123685487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).