methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

C20H20F3N3O4 — CID 59800165

IUPACmethyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C20H20F3N3O4/c1-30-20(29)14-10-25(11-17(22)23)9-13(14)19(28)24-16-6-5-12(8-15(16)21)26-7-3-2-4-18(26)27/h2-8,13-14,17H,9-11H2,1H3,(H,24,28)/t13-,14-/m0/s1
InChIKeyKZYNRQLYDMMULI-KBPBESRZSA-N
MW423.39 g/mol
LogP1.90
Rot. Bonds6

About methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate

methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (PubChem CID 59800165) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
PubChem CID59800165
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Namemethyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C20H20F3N3O4/c1-30-20(29)14-10-25(11-17(22)23)9-13(14)19(28)24-16-6-5-12(8-15(16)21)26-7-3-2-4-18(26)27/h2-8,13-14,17H,9-11H2,1H3,(H,24,28)/t13-,14-/m0/s1
InChIKeyKZYNRQLYDMMULI-KBPBESRZSA-N
XLogP1.90
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4R)-3-acetyl-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59800163
ethyl 4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 69114943
(3R,4R)-4-N-(4-chlorophenyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(1-fluoropropan-2-yl)pyrrolidine-3,4-dicarboxamide
CID 69047032
(1S,3S,4S)-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1,3-dicarboxamide
CID 68686788
(1S,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxycyclopentane-1-carboxamide
CID 68686790
(3R,4R)-3-N-(5-chloro-2-pyridinyl)-4-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-dicarboxamide
CID 11226460
(1S,2S,4R)-1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-hydroxycyclopentane-1,2-dicarboxamide
CID 11677142
trans-(1S,2S)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-1-methylcyclopropane-1-carboxylic acid
CID 66882265
(1S,2R,3R)-2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-[(4-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 68854744
(1R,3S,4S)-3-amino-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-hydroxycyclopentane-1-carboxamide
CID 68687455
2-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 141145339
ethyl (3S,4R)-4-[(5-chlorothiophene-2-carbonyl)amino]-1-[2-[2-fluoro-4-(2-oxo-1-pyridinyl)anilino]-2-oxoethyl]pyrrolidine-3-carboxylate
CID 42643276

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate (CID 59800165) is methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(CC(F)F)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is KZYNRQLYDMMULI-KBPBESRZSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-30-20(29)14-10-25(11-17(22)23)9-13(14)19(28)24-16-6-5-12(8-15(16)21)26-7-3-2-4-18(26)27/h2-8,13-14,17H,9-11H2,1H3,(H,24,28)/t13-,14-/m0/s1.
What are the key properties of methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate?
methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 423.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-(2,2-difluoroethyl)-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 59800165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).