(2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

C29H38Cl2N4O2 — CID 129059257

About (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide

(2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (PubChem CID 129059257) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• PubChem CID: 129059257
• Molecular Formula: C29H38Cl2N4O2
• Molecular Weight: 545.56 g/mol
• Exact Mass: 544.24
• IUPAC Name: (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)CC1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)[C@H]1C=CC(Cl)=CC1
• InChI: InChI=1S/C29H38Cl2N4O2/c1-28(2,3)18-24-29(19-32,21-7-9-22(30)10-8-21)25(20-5-4-6-23(31)17-20)26(34-24)27(36)33-11-12-35-13-15-37-16-14-35/h4-7,9-10,17,21,24-26,34H,8,11-16,18H2,1-3H3,(H,33,36)/t21-,24?,25-,26+,29-/m0/s1
• InChIKey: AKYNGITVJDJFQR-XRNADNIMSA-N
• XLogP: 4.86
• TPSA: 77.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide (CID 129059257) is (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is CC(C)(C)CC1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)[C@H]1C=CC(Cl)=CC1.

What is the InChIKey of (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

The InChIKey is AKYNGITVJDJFQR-XRNADNIMSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-28(2,3)18-24-29(19-32,21-7-9-22(30)10-8-21)25(20-5-4-6-23(31)17-20)26(34-24)27(36)33-11-12-35-13-15-37-16-14-35/h4-7,9-10,17,21,24-26,34H,8,11-16,18H2,1-3H3,(H,33,36)/t21-,24?,25-,26+,29-/m0/s1.

What are the key properties of (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide?

(2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide has a molecular weight of 545.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-4-[(1R)-4-chlorocyclohexa-2,4-dien-1-yl]-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129059257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).