methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate

C20H20F2N2O3 — CID 118212279

IUPACmethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2cc(F)c(C3CCCN3C(C)=O)cc2F)c1
InChIInChI=1S/C20H20F2N2O3/c1-12(25)24-5-3-4-19(24)16-9-17(21)14(8-18(16)22)6-13-7-15(11-23-10-13)20(26)27-2/h7-11,19H,3-6H2,1-2H3
InChIKeySRVLGDIPNBYJKB-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.42
Rot. Bonds4

About methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate

methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212279) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate
PubChem CID118212279
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2cc(F)c(C3CCCN3C(C)=O)cc2F)c1
InChIInChI=1S/C20H20F2N2O3/c1-12(25)24-5-3-4-19(24)16-9-17(21)14(8-18(16)22)6-13-7-15(11-23-10-13)20(26)27-2/h7-11,19H,3-6H2,1-2H3
InChIKeySRVLGDIPNBYJKB-UHFFFAOYSA-N
XLogP3.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate (CID 118212279) is methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(Cc2cc(F)c(C3CCCN3C(C)=O)cc2F)c1.
What is the InChIKey of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate?
The InChIKey is SRVLGDIPNBYJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12(25)24-5-3-4-19(24)16-9-17(21)14(8-18(16)22)6-13-7-15(11-23-10-13)20(26)27-2/h7-11,19H,3-6H2,1-2H3.
What are the key properties of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate?
methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,5-difluorophenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).