methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate

C20H18ClF2N3O2 — CID 24990122

IUPACmethyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18ClF2N3O2/c1-28-20(27)25-8-7-16(12-25)26(11-14-3-2-4-18(22)19(14)23)15-6-5-13(10-24)17(21)9-15/h2-6,9,16H,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyFKSOCJRHXHEXDT-INIZCTEOSA-N
MW405.83 g/mol
LogP4.34
Rot. Bonds4

About methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate

methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate (PubChem CID 24990122) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate
PubChem CID24990122
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC Namemethyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18ClF2N3O2/c1-28-20(27)25-8-7-16(12-25)26(11-14-3-2-4-18(22)19(14)23)15-6-5-13(10-24)17(21)9-15/h2-6,9,16H,7-8,11-12H2,1H3/t16-/m0/s1
InChIKeyFKSOCJRHXHEXDT-INIZCTEOSA-N
XLogP4.34
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-{[(3S)-1-methylpyrrolidin-3-yl][2-(trifluoromethyl)benzyl]amino}benzonitrile
CID 16661702
(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chloro-5-fluorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517778
(S)-2-chloro-4-((2,5-dichlorobenzyl)(1-ethyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45269462
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-2-chloro-4-((1-ethyl-5-oxopyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 45272011
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-2-chloro-4-((2-fluorobenzyl)(1-(methylsulfonyl)pyrrolidin-3-yl)amino)benzonitrile
CID 16661701
2-chloro-4-((5-fluoro-2-methylbenzyl)((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)amino)benzonitrile
CID 24990837
(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
(S)-ethyl 2-(3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidin-1-yl)acetate
CID 44517751

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate (CID 24990122) is methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate?
The InChIKey is FKSOCJRHXHEXDT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c1-28-20(27)25-8-7-16(12-25)26(11-14-3-2-4-18(22)19(14)23)15-6-5-13(10-24)17(21)9-15/h2-6,9,16H,7-8,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate has a molecular weight of 405.83 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[3-chloro-4-cyano-N-[(2,3-difluorophenyl)methyl]anilino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24990122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).