(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

C24H30F3N3O — CID 45241902

IUPAC(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@H](NCc2ccc(F)c(F)c2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C24H30F3N3O/c1-16(2)14-30-15-19(29-13-17-7-8-21(26)22(27)11-17)12-23(30)24(31)28-10-9-18-5-3-4-6-20(18)25/h3-8,11,16,19,23,29H,9-10,12-15H2,1-2H3,(H,28,31)/t19-,23+/m1/s1
InChIKeyIAABLAJSAJLQSZ-XXBNENTESA-N
MW433.52 g/mol
LogP3.65
Rot. Bonds9

About (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45241902) has the molecular formula C24H30F3N3O and a molecular weight of 433.52 g/mol. Its IUPAC name is (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID45241902
Molecular FormulaC24H30F3N3O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@H](NCc2ccc(F)c(F)c2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C24H30F3N3O/c1-16(2)14-30-15-19(29-13-17-7-8-21(26)22(27)11-17)12-23(30)24(31)28-10-9-18-5-3-4-6-20(18)25/h3-8,11,16,19,23,29H,9-10,12-15H2,1-2H3,(H,28,31)/t19-,23+/m1/s1
InChIKeyIAABLAJSAJLQSZ-XXBNENTESA-N
XLogP3.65
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45220586
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
CID 45238243
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4R)-1-[(3-chlorophenyl)methyl]-4-[(3,4-difluorophenyl)methylamino]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45210239
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4S)-1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307082
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-(cycloheptylamino)-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 118755738
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
(2S,4S)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118758770
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-[(3-chlorophenyl)methyl]-4-[(4-propan-2-ylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 28955423

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 45241902) is (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CN1C[C@H](NCc2ccc(F)c(F)c2)C[C@H]1C(=O)NCCc1ccccc1F.
What is the InChIKey of (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is IAABLAJSAJLQSZ-XXBNENTESA-N. The full InChI is InChI=1S/C24H30F3N3O/c1-16(2)14-30-15-19(29-13-17-7-8-21(26)22(27)11-17)12-23(30)24(31)28-10-9-18-5-3-4-6-20(18)25/h3-8,11,16,19,23,29H,9-10,12-15H2,1-2H3,(H,28,31)/t19-,23+/m1/s1.
What are the key properties of (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45241902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).