(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide

C23H31FN4O — CID 45238243

IUPAC(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@@H](NCc2cccnc2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C23H31FN4O/c1-17(2)15-28-16-20(27-14-18-6-5-10-25-13-18)12-22(28)23(29)26-11-9-19-7-3-4-8-21(19)24/h3-8,10,13,17,20,22,27H,9,11-12,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
InChIKeyHLRVLAMIJXUEAL-UNMCSNQZSA-N
MW398.53 g/mol
LogP2.77
Rot. Bonds9

About (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide

(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide (PubChem CID 45238243) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
PubChem CID45238243
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCC(C)CN1C[C@@H](NCc2cccnc2)C[C@H]1C(=O)NCCc1ccccc1F
InChIInChI=1S/C23H31FN4O/c1-17(2)15-28-16-20(27-14-18-6-5-10-25-13-18)12-22(28)23(29)26-11-9-19-7-3-4-8-21(19)24/h3-8,10,13,17,20,22,27H,9,11-12,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1
InChIKeyHLRVLAMIJXUEAL-UNMCSNQZSA-N
XLogP2.77
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide 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

(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45241902
(2S,4S)-4-[(3-chlorophenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 45220586
(2S,4S)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(3-hydroxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45222902
N-[2-(2-fluorophenyl)ethyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 108985083
(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-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 45185842
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(3-methoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 45185777
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(2S,4S)-4-[(2,5-dimethylphenyl)methylamino]-1-(3-phenylprop-2-enyl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 171138270
(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-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide (CID 45238243) is (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide is CC(C)CN1C[C@@H](NCc2cccnc2)C[C@H]1C(=O)NCCc1ccccc1F.
What is the InChIKey of (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
The InChIKey is HLRVLAMIJXUEAL-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-17(2)15-28-16-20(27-14-18-6-5-10-25-13-18)12-22(28)23(29)26-11-9-19-7-3-4-8-21(19)24/h3-8,10,13,17,20,22,27H,9,11-12,14-16H2,1-2H3,(H,26,29)/t20-,22-/m0/s1.
What are the key properties of (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide?
(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-(pyridin-3-ylmethylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45238243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).