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

C24H20Cl2N4O2 — CID 58046459

IUPAC5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2N4O2/c1-24(15-32-22-9-7-19(26)12-29-22)14-30(13-21(24)16-2-5-18(25)6-3-16)23(31)17-4-8-20(10-27)28-11-17/h2-9,11-12,21H,13-15H2,1H3/t21-,24-/m1/s1
InChIKeyAHSXMAQCWOVQLS-ZJSXRUAMSA-N
MW467.36 g/mol
LogP4.98
Rot. Bonds5

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

5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 58046459) has the molecular formula C24H20Cl2N4O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID58046459
Molecular FormulaC24H20Cl2N4O2
Molecular Weight467.36 g/mol
Exact Mass466.10
IUPAC Name5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H20Cl2N4O2/c1-24(15-32-22-9-7-19(26)12-29-22)14-30(13-21(24)16-2-5-18(25)6-3-16)23(31)17-4-8-20(10-27)28-11-17/h2-9,11-12,21H,13-15H2,1H3/t21-,24-/m1/s1
InChIKeyAHSXMAQCWOVQLS-ZJSXRUAMSA-N
XLogP4.98
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 58046459) is 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is AHSXMAQCWOVQLS-ZJSXRUAMSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2/c1-24(15-32-22-9-7-19(26)12-29-22)14-30(13-21(24)16-2-5-18(25)6-3-16)23(31)17-4-8-20(10-27)28-11-17/h2-9,11-12,21H,13-15H2,1H3/t21-,24-/m1/s1.
What are the key properties of 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 467.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 58046459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).