(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C31H39Cl2FN4O2 — CID 45137430

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(CCNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2F)C[C@H](C)O1
InChIInChI=1S/C31H39Cl2FN4O2/c1-19-16-38(17-20(2)40-19)14-13-36-29(39)28-26(23-7-6-8-24(33)27(23)34)31(18-35,21-9-11-22(32)12-10-21)25(37-28)15-30(3,4)5/h6-12,19-20,25-26,28,37H,13-17H2,1-5H3,(H,36,39)/t19-,20+,25-,26-,28+,31-/m0/s1
InChIKeyLAVZGMYVTOTPPU-QUGGGJQCSA-N
MW589.58 g/mol
LogP5.68
Rot. Bonds7

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 45137430) has the molecular formula C31H39Cl2FN4O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID45137430
Molecular FormulaC31H39Cl2FN4O2
Molecular Weight589.58 g/mol
Exact Mass588.24
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESC[C@@H]1CN(CCNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2F)C[C@H](C)O1
InChIInChI=1S/C31H39Cl2FN4O2/c1-19-16-38(17-20(2)40-19)14-13-36-29(39)28-26(23-7-6-8-24(33)27(23)34)31(18-35,21-9-11-22(32)12-10-21)25(37-28)15-30(3,4)5/h6-12,19-20,25-26,28,37H,13-17H2,1-5H3,(H,36,39)/t19-,20+,25-,26-,28+,31-/m0/s1
InChIKeyLAVZGMYVTOTPPU-QUGGGJQCSA-N
XLogP5.68
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)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

(3r,4r,5s)-3-(3-Chlorophenyl)-4-(4-Chlorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 45139212
(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559
(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
CID 90667273
(2R,3S,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90667274
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225442
3-(4-chlorophenyl)-2-[4-[3-(4-fluorophenyl)-2-(methylamino)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-N-methylpropanamide
CID 10323874
N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10371143
N-[1-[4-[3-(3,4-dichlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(methoxymethyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10484023
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 21901700
2-[4-[2-amino-3-(4-fluorophenyl)propanoyl]-3-(methoxymethyl)piperazin-1-yl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 21901707
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 45137139

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 45137430) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is C[C@@H]1CN(CCNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2F)C[C@H](C)O1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is LAVZGMYVTOTPPU-QUGGGJQCSA-N. The full InChI is InChI=1S/C31H39Cl2FN4O2/c1-19-16-38(17-20(2)40-19)14-13-36-29(39)28-26(23-7-6-8-24(33)27(23)34)31(18-35,21-9-11-22(32)12-10-21)25(37-28)15-30(3,4)5/h6-12,19-20,25-26,28,37H,13-17H2,1-5H3,(H,36,39)/t19-,20+,25-,26-,28+,31-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 589.58 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 45137430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).