methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

C25H24ClFN2O3 — CID 68653537

IUPACmethyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C25H24ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3
InChIKeyNUNYHCMSFZEWPX-UHFFFAOYSA-N
MW454.93 g/mol
LogP5.28
Rot. Bonds6

About methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 68653537) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID68653537
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Namemethyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C25H24ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3
InChIKeyNUNYHCMSFZEWPX-UHFFFAOYSA-N
XLogP5.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (CID 68653537) is methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is NUNYHCMSFZEWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-31-21-10-9-18(24(27)23(21)17-5-3-6-19(26)14-17)13-16-8-11-22(28-15-16)29-12-4-7-20(29)25(30)32-2/h3,5-6,8-11,14-15,20H,4,7,12-13H2,1-2H3.
What are the key properties of methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68653537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).