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

C25H25Cl2N5O2 — CID 25211569

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

6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 25211569) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 25211569
• Molecular Formula: C25H25Cl2N5O2
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.14
• IUPAC Name: 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: C[C@H](Oc1ccc(C#N)cn1)C1CN(C(=O)N2CCC(C#N)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H25Cl2N5O2/c1-16(34-24-5-2-18(12-29)13-30-24)20-14-32(25(33)31-8-6-17(11-28)7-9-31)15-21(20)19-3-4-22(26)23(27)10-19/h2-5,10,13,16-17,20-21H,6-9,14-15H2,1H3/t16-,20?,21+/m0/s1
• InChIKey: RYAMTXYKTAOHQU-RBEDQOGGSA-N
• XLogP: 5.10
• TPSA: 93.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 25211569) is 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is C[C@H](Oc1ccc(C#N)cn1)C1CN(C(=O)N2CCC(C#N)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is RYAMTXYKTAOHQU-RBEDQOGGSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-16(34-24-5-2-18(12-29)13-30-24)20-14-32(25(33)31-8-6-17(11-28)7-9-31)15-21(20)19-3-4-22(26)23(27)10-19/h2-5,10,13,16-17,20-21H,6-9,14-15H2,1H3/t16-,20?,21+/m0/s1.

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

6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 498.41 g/mol, XLogP of 5.10, 4 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-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 25211569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).