N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide

C27H28ClFN6O2 — CID 171628172

About N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide (PubChem CID 171628172) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide
• PubChem CID: 171628172
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide
• SMILES: C[C@]1(C#N)CCN(CC(=O)N[C@@H]2CN(C(=O)c3cccn4cncc34)CC[C@H]2c2cc(F)cc(Cl)c2)C1
• InChI: InChI=1S/C27H28ClFN6O2/c1-27(15-30)5-8-33(16-27)14-25(36)32-23-13-34(7-4-21(23)18-9-19(28)11-20(29)10-18)26(37)22-3-2-6-35-17-31-12-24(22)35/h2-3,6,9-12,17,21,23H,4-5,7-8,13-14,16H2,1H3,(H,32,36)/t21-,23+,27+/m0/s1
• InChIKey: ANQYMINVHKHSFY-VBANMALSSA-N
• XLogP: 3.48
• TPSA: 93.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide?

The IUPAC name of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide (CID 171628172) is N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide.

What is the SMILES notation for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide?

The canonical SMILES for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide is C[C@]1(C#N)CCN(CC(=O)N[C@@H]2CN(C(=O)c3cccn4cncc34)CC[C@H]2c2cc(F)cc(Cl)c2)C1.

What is the InChIKey of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide?

The InChIKey is ANQYMINVHKHSFY-VBANMALSSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-27(15-30)5-8-33(16-27)14-25(36)32-23-13-34(7-4-21(23)18-9-19(28)11-20(29)10-18)26(37)22-3-2-6-35-17-31-12-24(22)35/h2-3,6,9-12,17,21,23H,4-5,7-8,13-14,16H2,1H3,(H,32,36)/t21-,23+,27+/m0/s1.

What are the key properties of N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide?

N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide has a molecular weight of 523.01 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-(imidazo[1,5-a]pyridine-8-carbonyl)piperidin-3-yl]-2-[(3S)-3-cyano-3-methylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 171628172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).