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

C28H31Cl2N5O3 — CID 66999782

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

6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 66999782) has the molecular formula C28H31Cl2N5O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• PubChem CID: 66999782
• Molecular Formula: C28H31Cl2N5O3
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.18
• IUPAC Name: 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
• SMILES: CC(Oc1ccc(C#N)cn1)C1CN(C(=O)C2CCN(C(=O)C3(N)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H31Cl2N5O3/c1-17(38-25-5-2-18(13-31)14-33-25)21-15-35(16-22(21)20-3-4-23(29)24(30)12-20)26(36)19-6-10-34(11-7-19)27(37)28(32)8-9-28/h2-5,12,14,17,19,21-22H,6-11,15-16,32H2,1H3
• InChIKey: CZHVLHWQMFOTDP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 112.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 66999782) is 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is CC(Oc1ccc(C#N)cn1)C1CN(C(=O)C2CCN(C(=O)C3(N)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is CZHVLHWQMFOTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3/c1-17(38-25-5-2-18(13-31)14-33-25)21-15-35(16-22(21)20-3-4-23(29)24(30)12-20)26(36)19-6-10-34(11-7-19)27(37)28(32)8-9-28/h2-5,12,14,17,19,21-22H,6-11,15-16,32H2,1H3.

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

6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 556.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 66999782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).