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

C24H30ClFN4O4 — CID 123620068

IUPAC2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H30ClFN4O4/c1-14-4-7-30(19(14)10-23(31)32)16-8-18(26)24(28-11-16)34-21-5-6-29(13-15(21)2)20-9-22(33-3)27-12-17(20)25/h8-9,11-12,14-15,19,21H,4-7,10,13H2,1-3H3,(H,31,32)
InChIKeyYVJPUOUACBUUGL-UHFFFAOYSA-N
MW492.98 g/mol
LogP4.26
Rot. Bonds7

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

2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 123620068) 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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID123620068
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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1
InChIInChI=1S/C24H30ClFN4O4/c1-14-4-7-30(19(14)10-23(31)32)16-8-18(26)24(28-11-16)34-21-5-6-29(13-15(21)2)20-9-22(33-3)27-12-17(20)25/h8-9,11-12,14-15,19,21H,4-7,10,13H2,1-3H3,(H,31,32)
InChIKeyYVJPUOUACBUUGL-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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-5-fluoro-3-pyridinyl]-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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid (CID 123620068) is 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-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-5-fluoro-3-pyridinyl]-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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ncc(N4CCC(C)C4CC(=O)O)cc3F)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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is YVJPUOUACBUUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O4/c1-14-4-7-30(19(14)10-23(31)32)16-8-18(26)24(28-11-16)34-21-5-6-29(13-15(21)2)20-9-22(33-3)27-12-17(20)25/h8-9,11-12,14-15,19,21H,4-7,10,13H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid?
2-[1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 492.98 g/mol, XLogP of 4.26, 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-5-fluoro-3-pyridinyl]-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123620068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).