6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile

C31H32ClN7O — CID 59438121

About 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile

6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile (PubChem CID 59438121) has the molecular formula C31H32ClN7O and a molecular weight of 554.10 g/mol. Its IUPAC name is 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 59438121
• Molecular Formula: C31H32ClN7O
• Molecular Weight: 554.10 g/mol
• Exact Mass: 553.24
• IUPAC Name: 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile
• SMILES: CC(Nc1ccc(C#N)cn1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32ClN7O/c1-21(37-29-8-2-22(16-33)18-35-29)27-12-15-39(20-28(27)24-4-6-26(32)7-5-24)31(40)25-10-13-38(14-11-25)30-9-3-23(17-34)19-36-30/h2-9,18-19,21,25,27-28H,10-15,20H2,1H3,(H,35,37)/t21?,27-,28-/m1/s1
• InChIKey: KVVMNKKHXXNGAM-PQUUEDNTSA-N
• XLogP: 5.22
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.10
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile (CID 59438121) is 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile is CC(Nc1ccc(C#N)cn1)[C@H]1CCN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile?

The InChIKey is KVVMNKKHXXNGAM-PQUUEDNTSA-N. The full InChI is InChI=1S/C31H32ClN7O/c1-21(37-29-8-2-22(16-33)18-35-29)27-12-15-39(20-28(27)24-4-6-26(32)7-5-24)31(40)25-10-13-38(14-11-25)30-9-3-23(17-34)19-36-30/h2-9,18-19,21,25,27-28H,10-15,20H2,1H3,(H,35,37)/t21?,27-,28-/m1/s1.

What are the key properties of 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile?

6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile has a molecular weight of 554.10 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59438121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).