methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate

C31H29FN2O2 — CID 66638930

IUPACmethyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C=C[C@@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29FN2O2/c1-36-31(35)28-16-10-20-33-30(28)19-18-27(21-26-15-8-9-17-29(26)32)34(22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-20,27H,21-23H2,1H3/t27-/m0/s1
InChIKeyOSLQVFXXINFZAT-MHZLTWQESA-N
MW480.58 g/mol
LogP6.33
Rot. Bonds10

About methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate

methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate (PubChem CID 66638930) has the molecular formula C31H29FN2O2 and a molecular weight of 480.58 g/mol. Its IUPAC name is methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate
PubChem CID66638930
Molecular FormulaC31H29FN2O2
Molecular Weight480.58 g/mol
Exact Mass480.22
IUPAC Namemethyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1C=C[C@@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29FN2O2/c1-36-31(35)28-16-10-20-33-30(28)19-18-27(21-26-15-8-9-17-29(26)32)34(22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-20,27H,21-23H2,1H3/t27-/m0/s1
InChIKeyOSLQVFXXINFZAT-MHZLTWQESA-N
XLogP6.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate (CID 66638930) is methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate is COC(=O)c1cccnc1C=C[C@@H](Cc1ccccc1F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate?
The InChIKey is OSLQVFXXINFZAT-MHZLTWQESA-N. The full InChI is InChI=1S/C31H29FN2O2/c1-36-31(35)28-16-10-20-33-30(28)19-18-27(21-26-15-8-9-17-29(26)32)34(22-24-11-4-2-5-12-24)23-25-13-6-3-7-14-25/h2-20,27H,21-23H2,1H3/t27-/m0/s1.
What are the key properties of methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate?
methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-3-(dibenzylamino)-4-(2-fluorophenyl)but-1-enyl]pyridine-3-carboxylate is sourced from PubChem (CID 66638930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).