(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C27H28F2N4O — CID 118758770

IUPAC(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1C/C=C/c1ccccc1
InChIInChI=1S/C27H28F2N4O/c28-24-11-10-21(14-25(24)29)17-31-23-15-26(27(34)32-18-22-8-4-12-30-16-22)33(19-23)13-5-9-20-6-2-1-3-7-20/h1-12,14,16,23,26,31H,13,15,17-19H2,(H,32,34)/b9-5+/t23-,26-/m0/s1
InChIKeyVNZYBCWCZNRNSE-LDDPFWRKSA-N
MW462.54 g/mol
LogP3.92
Rot. Bonds9

About (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 118758770) has the molecular formula C27H28F2N4O and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID118758770
Molecular FormulaC27H28F2N4O
Molecular Weight462.54 g/mol
Exact Mass462.22
IUPAC Name(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1C/C=C/c1ccccc1
InChIInChI=1S/C27H28F2N4O/c28-24-11-10-21(14-25(24)29)17-31-23-15-26(27(34)32-18-22-8-4-12-30-16-22)33(19-23)13-5-9-20-6-2-1-3-7-20/h1-12,14,16,23,26,31H,13,15,17-19H2,(H,32,34)/b9-5+/t23-,26-/m0/s1
InChIKeyVNZYBCWCZNRNSE-LDDPFWRKSA-N
XLogP3.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 171138270
(2S,4S)-4-[(2,4-dimethoxy-3-methylphenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118757133
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
[(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 118757303
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115
(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 72920956

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 118758770) is (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@H](NCc2ccc(F)c(F)c2)CN1C/C=C/c1ccccc1.
What is the InChIKey of (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is VNZYBCWCZNRNSE-LDDPFWRKSA-N. The full InChI is InChI=1S/C27H28F2N4O/c28-24-11-10-21(14-25(24)29)17-31-23-15-26(27(34)32-18-22-8-4-12-30-16-22)33(19-23)13-5-9-20-6-2-1-3-7-20/h1-12,14,16,23,26,31H,13,15,17-19H2,(H,32,34)/b9-5+/t23-,26-/m0/s1.
What are the key properties of (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118758770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).