6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C26H28Cl2N4O3 — CID 143907652

About 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 143907652) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 143907652
• Molecular Formula: C26H28Cl2N4O3
• Molecular Weight: 515.44 g/mol
• Exact Mass: 514.15
• IUPAC Name: 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: CC(=O)N1CCC(C(=O)N2CC([C@H](C)Oc3ccc(C#N)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C26H28Cl2N4O3/c1-16(35-25-6-3-18(12-29)13-30-25)21-14-32(15-22(21)20-4-5-23(27)24(28)11-20)26(34)19-7-9-31(10-8-19)17(2)33/h3-6,11,13,16,19,21-22H,7-10,14-15H2,1-2H3/t16-,21?,22+/m0/s1
• InChIKey: ZKPVABQPGDKXRC-GWGYHSHPSA-N
• XLogP: 4.53
• TPSA: 86.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The IUPAC name of 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 143907652) is 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is CC(=O)N1CCC(C(=O)N2CC([C@H](C)Oc3ccc(C#N)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

The InChIKey is ZKPVABQPGDKXRC-GWGYHSHPSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c1-16(35-25-6-3-18(12-29)13-30-25)21-14-32(15-22(21)20-4-5-23(27)24(28)11-20)26(34)19-7-9-31(10-8-19)17(2)33/h3-6,11,13,16,19,21-22H,7-10,14-15H2,1-2H3/t16-,21?,22+/m0/s1.

What are the key properties of 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?

6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 515.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 143907652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).