6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C29H29Cl2N5O2 — CID 56591854

About 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 56591854) has the molecular formula C29H29Cl2N5O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 56591854
• Molecular Formula: C29H29Cl2N5O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.17
• IUPAC Name: 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29Cl2N5O2/c1-29(19-38-27-9-7-24(31)16-34-27)18-36(17-25(29)21-3-5-23(30)6-4-21)28(37)22-10-12-35(13-11-22)26-8-2-20(14-32)15-33-26/h2-9,15-16,22,25H,10-13,17-19H2,1H3/t25-,29-/m1/s1
• InChIKey: WKLSHIPGLRQUCP-VAVYLYDRSA-N
• XLogP: 5.58
• TPSA: 82.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 56591854) is 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is WKLSHIPGLRQUCP-VAVYLYDRSA-N. The full InChI is InChI=1S/C29H29Cl2N5O2/c1-29(19-38-27-9-7-24(31)16-34-27)18-36(17-25(29)21-3-5-23(30)6-4-21)28(37)22-10-12-35(13-11-22)26-8-2-20(14-32)15-33-26/h2-9,15-16,22,25H,10-13,17-19H2,1H3/t25-,29-/m1/s1.

What are the key properties of 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?

6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 550.49 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56591854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).