1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate

C32H39ClFN5O6 — CID 129162180

About 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate

1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate (PubChem CID 129162180) has the molecular formula C32H39ClFN5O6 and a molecular weight of 644.14 g/mol. Its IUPAC name is 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate
• PubChem CID: 129162180
• Molecular Formula: C32H39ClFN5O6
• Molecular Weight: 644.14 g/mol
• Exact Mass: 643.26
• IUPAC Name: 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate
• SMILES: COc1cc(C(=O)OC(C)OC(=O)N2CCNCC2)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)C(C#N)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C32H39ClFN5O6/c1-18(45-31(42)39-13-11-36-12-14-39)44-30(41)19-9-10-23(25(15-19)43-5)38-29(40)28-26(20-7-6-8-22(33)27(20)34)21(17-35)24(37-28)16-32(2,3)4/h6-10,15,18,21,24,26,28,36-37H,11-14,16H2,1-5H3,(H,38,40)/t18?,21?,24?,26?,28-/m1/s1
• InChIKey: FJRFDSISHQEHAY-FUCHJIPNSA-N
• XLogP: 4.67
• TPSA: 142.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.14
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate?

The IUPAC name of 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate (CID 129162180) is 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate.

What is the SMILES notation for 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate?

The canonical SMILES for 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate is COc1cc(C(=O)OC(C)OC(=O)N2CCNCC2)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)C(C#N)C1c1cccc(Cl)c1F.

What is the InChIKey of 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate?

The InChIKey is FJRFDSISHQEHAY-FUCHJIPNSA-N. The full InChI is InChI=1S/C32H39ClFN5O6/c1-18(45-31(42)39-13-11-36-12-14-39)44-30(41)19-9-10-23(25(15-19)43-5)38-29(40)28-26(20-7-6-8-22(33)27(20)34)21(17-35)24(37-28)16-32(2,3)4/h6-10,15,18,21,24,26,28,36-37H,11-14,16H2,1-5H3,(H,38,40)/t18?,21?,24?,26?,28-/m1/s1.

What are the key properties of 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate?

1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate has a molecular weight of 644.14 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoyl]oxyethyl piperazine-1-carboxylate is sourced from PubChem (CID 129162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).