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

C20H20F2N2O3 — CID 118212503

IUPACmethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2F)c1
InChIInChI=1S/C20H20F2N2O3/c1-12(25)24-7-3-4-17(24)16-6-5-14(18(21)19(16)22)8-13-9-15(11-23-10-13)20(26)27-2/h5-6,9-11,17H,3-4,7-8H2,1-2H3
InChIKeyTWWOISYOFNLGLU-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.42
Rot. Bonds4

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

methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212503) 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)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate
PubChem CID118212503
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Namemethyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2F)c1
InChIInChI=1S/C20H20F2N2O3/c1-12(25)24-7-3-4-17(24)16-6-5-14(18(21)19(16)22)8-13-9-15(11-23-10-13)20(26)27-2/h5-6,9-11,17H,3-4,7-8H2,1-2H3
InChIKeyTWWOISYOFNLGLU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 13129505
CID 13129505
CID 118274896
CID 118274896
CID 121237926
CID 121237926
CID 20100220
CID 20100220
CID 46904736
CID 46904736
CID 11806499
CID 11806499
CID 118282431
CID 118282431
CID 30515
CID 30515
CID 211892
CID 211892
CID 3064051
CID 3064051
CID 470448
CID 470448
CID 23723812
CID 23723812

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate (CID 118212503) is methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)c(F)c2F)c1.
What is the InChIKey of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate?
The InChIKey is TWWOISYOFNLGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12(25)24-7-3-4-17(24)16-6-5-14(18(21)19(16)22)8-13-9-15(11-23-10-13)20(26)27-2/h5-6,9-11,17H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate?
methyl 5-[[4-(1-acetylpyrrolidin-2-yl)-2,3-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)-2,3-difluorophenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).