[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone

C26H27Cl3N4O2 — CID 67131491

About [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone

[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone (PubChem CID 67131491) has the molecular formula C26H27Cl3N4O2 and a molecular weight of 533.89 g/mol. Its IUPAC name is [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone
• PubChem CID: 67131491
• Molecular Formula: C26H27Cl3N4O2
• Molecular Weight: 533.89 g/mol
• Exact Mass: 532.12
• IUPAC Name: [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone
• SMILES: C[C@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(CN(C)C)nc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H27Cl3N4O2/c1-16(35-25-9-6-19(27)12-31-25)21-14-33(15-22(21)17-5-8-23(28)24(29)10-17)26(34)18-4-7-20(30-11-18)13-32(2)3/h4-12,16,21-22H,13-15H2,1-3H3/t16-,21-,22+/m0/s1
• InChIKey: WZHDFPSYQMNWMU-WQTXXOFMSA-N
• XLogP: 5.82
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.89
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone (CID 67131491) is [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone.

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

The canonical SMILES for [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone is C[C@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(CN(C)C)nc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is WZHDFPSYQMNWMU-WQTXXOFMSA-N. The full InChI is InChI=1S/C26H27Cl3N4O2/c1-16(35-25-9-6-19(27)12-31-25)21-14-33(15-22(21)17-5-8-23(28)24(29)10-17)26(34)18-4-7-20(30-11-18)13-32(2)3/h4-12,16,21-22H,13-15H2,1-3H3/t16-,21-,22+/m0/s1.

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

[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone has a molecular weight of 533.89 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[6-[(dimethylamino)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 67131491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).