1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide

C28H31F2N5O3 — CID 122460550

About 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide

1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide (PubChem CID 122460550) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
• PubChem CID: 122460550
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide
• SMILES: N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1
• InChI: InChI=1S/C28H31F2N5O3/c29-21-9-7-19(8-10-21)22-16-24(22)33-13-1-2-23(34-25(36)20-5-3-18(17-31)4-6-20)26(37)35-14-11-28(30,12-15-35)27(32)38/h3-10,22-24,33H,1-2,11-16H2,(H2,32,38)(H,34,36)/t22-,23-,24+/m0/s1
• InChIKey: DGWVUSFFFDQAIS-KMDXXIMOSA-N
• XLogP: 2.54
• TPSA: 128.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The IUPAC name of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide (CID 122460550) is 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The canonical SMILES for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide is N#Cc1ccc(C(=O)N[C@@H](CCCN[C@@H]2C[C@H]2c2ccc(F)cc2)C(=O)N2CCC(F)(C(N)=O)CC2)cc1.

What is the InChIKey of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

The InChIKey is DGWVUSFFFDQAIS-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c29-21-9-7-19(8-10-21)22-16-24(22)33-13-1-2-23(34-25(36)20-5-3-18(17-31)4-6-20)26(37)35-14-11-28(30,12-15-35)27(32)38/h3-10,22-24,33H,1-2,11-16H2,(H2,32,38)(H,34,36)/t22-,23-,24+/m0/s1.

What are the key properties of 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide?

1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(4-cyanobenzoyl)amino]-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]pentanoyl]-4-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 122460550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).