[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

C23H22Cl2N4O2 — CID 58046464

IUPAC[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)cnn1
InChIInChI=1S/C23H22Cl2N4O2/c1-15-9-17(10-27-28-15)22(30)29-12-20(16-3-5-18(24)6-4-16)23(2,13-29)14-31-21-8-7-19(25)11-26-21/h3-11,20H,12-14H2,1-2H3/t20-,23-/m1/s1
InChIKeyVPRKLYSUWJNDQF-NFBKMPQASA-N
MW457.36 g/mol
LogP4.81
Rot. Bonds5

About [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 58046464) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
PubChem CID58046464
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)cnn1
InChIInChI=1S/C23H22Cl2N4O2/c1-15-9-17(10-27-28-15)22(30)29-12-20(16-3-5-18(24)6-4-16)23(2,13-29)14-31-21-8-7-19(25)11-26-21/h3-11,20H,12-14H2,1-2H3/t20-,23-/m1/s1
InChIKeyVPRKLYSUWJNDQF-NFBKMPQASA-N
XLogP4.81
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The IUPAC name of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 58046464) is [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The canonical SMILES for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@](C)(COc3ccc(Cl)cn3)C2)cnn1.
What is the InChIKey of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The InChIKey is VPRKLYSUWJNDQF-NFBKMPQASA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-15-9-17(10-27-28-15)22(30)29-12-20(16-3-5-18(24)6-4-16)23(2,13-29)14-31-21-8-7-19(25)11-26-21/h3-11,20H,12-14H2,1-2H3/t20-,23-/m1/s1.
What are the key properties of [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone has a molecular weight of 457.36 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 58046464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).