N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide

C52H68ClN7O7 — CID 161405244

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 161405244) has the molecular formula C52H68ClN7O7 and a molecular weight of 938.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 161405244
• Molecular Formula: C52H68ClN7O7
• Molecular Weight: 938.61 g/mol
• Exact Mass: 937.49
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCOCC(=O)C[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(C5CCC5)cc4)C(C)(C)C)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C52H68ClN7O7/c1-50(2,3)41(47(65)60-31-38(61)26-43(60)46(64)56-29-33-11-13-35(14-12-33)34-9-8-10-34)25-39(62)32-66-24-23-58-19-21-59(22-20-58)44-18-16-37(30-55-44)45(63)57-48-51(4,5)49(52(48,6)7)67-40-17-15-36(28-54)42(53)27-40/h11-18,27,30,34,38,41,43,48-49,61H,8-10,19-26,29,31-32H2,1-7H3,(H,56,64)(H,57,63)/t38-,41-,43+,48?,49?/m1/s1
• InChIKey: VUTFNZSOAIFAHC-BXKHSTMHSA-N
• XLogP: 6.52
• TPSA: 177.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.61
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide (CID 161405244) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCOCC(=O)C[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(C5CCC5)cc4)C(C)(C)C)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is VUTFNZSOAIFAHC-BXKHSTMHSA-N. The full InChI is InChI=1S/C52H68ClN7O7/c1-50(2,3)41(47(65)60-31-38(61)26-43(60)46(64)56-29-33-11-13-35(14-12-33)34-9-8-10-34)25-39(62)32-66-24-23-58-19-21-59(22-20-58)44-18-16-37(30-55-44)45(63)57-48-51(4,5)49(52(48,6)7)67-40-17-15-36(28-54)42(53)27-40/h11-18,27,30,34,38,41,43,48-49,61H,8-10,19-26,29,31-32H2,1-7H3,(H,56,64)(H,57,63)/t38-,41-,43+,48?,49?/m1/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 938.61 g/mol, XLogP of 6.52, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[(4S)-4-[(2S,4R)-2-[(4-cyclobutylphenyl)methylcarbamoyl]-4-hydroxypyrrolidine-1-carbonyl]-5,5-dimethyl-2-oxohexoxy]ethyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 161405244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).