[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

C23H21Cl3N4O3 — CID 68727312

About [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 68727312) has the molecular formula C23H21Cl3N4O3 and a molecular weight of 507.81 g/mol. Its IUPAC name is [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
• PubChem CID: 68727312
• Molecular Formula: C23H21Cl3N4O3
• Molecular Weight: 507.81 g/mol
• Exact Mass: 506.07
• IUPAC Name: [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
• SMILES: Cc1cc(C(=O)N2C[C@H](C[C@H](O)Oc3ccc(Cl)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1
• InChI: InChI=1S/C23H21Cl3N4O3/c1-13-6-15(9-28-29-13)23(32)30-11-16(8-22(31)33-21-5-3-17(24)10-27-21)18(12-30)14-2-4-19(25)20(26)7-14/h2-7,9-10,16,18,22,31H,8,11-12H2,1H3/t16-,18+,22+/m0/s1
• InChIKey: PBTBLJVHJHDPDV-AQOAWAETSA-N
• XLogP: 4.78
• TPSA: 88.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.81
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The IUPAC name of [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 68727312) is [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

What is the SMILES notation for [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The canonical SMILES for [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2C[C@H](C[C@H](O)Oc3ccc(Cl)cn3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cnn1.

What is the InChIKey of [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

The InChIKey is PBTBLJVHJHDPDV-AQOAWAETSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3/c1-13-6-15(9-28-29-13)23(32)30-11-16(8-22(31)33-21-5-3-17(24)10-27-21)18(12-30)14-2-4-19(25)20(26)7-14/h2-7,9-10,16,18,22,31H,8,11-12H2,1H3/t16-,18+,22+/m0/s1.

What are the key properties of [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?

[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone has a molecular weight of 507.81 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 68727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).