methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

C20H21F2N3O3 — CID 25289201

IUPACmethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cccnc2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)9-14(18(25)13-6-3-7-15(21)17(13)22)19(26)24-11-12-5-4-8-23-10-12/h3-8,10,14,16,18H,9,11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1
InChIKeyXNCFBXGASNNQAB-ZVZYQTTQSA-N
MW389.40 g/mol
LogP2.21
Rot. Bonds5

About methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 25289201) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID25289201
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namemethyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)NCc2cccnc2)[C@H](c2cccc(F)c2F)N1C
InChIInChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)9-14(18(25)13-6-3-7-15(21)17(13)22)19(26)24-11-12-5-4-8-23-10-12/h3-8,10,14,16,18H,9,11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1
InChIKeyXNCFBXGASNNQAB-ZVZYQTTQSA-N
XLogP2.21
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-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

methyl (2S,4S,5R)-4-(cyclohexylmethylcarbamoyl)-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylate
CID 25375376
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
(2S,3R)-2-(4-fluorophenyl)-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 97457753
(15S)-N-(pyridin-3-ylmethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 802639
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
(3S,4S)-4-(methoxymethyl)-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 110203471
1-N-(3-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137105
(1R,5S,6R)-3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 124790206
3-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131645815
1-N-(2-methyl-6-propan-2-ylphenyl)-2-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137086
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
2-N-[2-(dimethylamino)ethyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133655

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate (CID 25289201) is methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C(=O)NCc2cccnc2)[C@H](c2cccc(F)c2F)N1C.
What is the InChIKey of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is XNCFBXGASNNQAB-ZVZYQTTQSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-25-16(20(27)28-2)9-14(18(25)13-6-3-7-15(21)17(13)22)19(26)24-11-12-5-4-8-23-10-12/h3-8,10,14,16,18H,9,11H2,1-2H3,(H,24,26)/t14-,16-,18-/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-1-methyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 25289201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).