[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

C23H22Cl2N4O2 — CID 67131390

IUPAC[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC(c3ccc(Cl)cc3)C([C@H](C)Oc3ccc(Cl)cn3)C2)cnn1
InChIInChI=1S/C23H22Cl2N4O2/c1-14-9-17(10-27-28-14)23(30)29-12-20(15(2)31-22-8-7-19(25)11-26-22)21(13-29)16-3-5-18(24)6-4-16/h3-11,15,20-21H,12-13H2,1-2H3/t15-,20?,21?/m0/s1
InChIKeyQPVBYNRIKQFZFD-VUZGARFFSA-N
MW457.36 g/mol
LogP4.81
Rot. Bonds5

About [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone

[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 67131390) has the molecular formula C23H22Cl2N4O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
PubChem CID67131390
Molecular FormulaC23H22Cl2N4O2
Molecular Weight457.36 g/mol
Exact Mass456.11
IUPAC Name[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC(c3ccc(Cl)cc3)C([C@H](C)Oc3ccc(Cl)cn3)C2)cnn1
InChIInChI=1S/C23H22Cl2N4O2/c1-14-9-17(10-27-28-14)23(30)29-12-20(15(2)31-22-8-7-19(25)11-26-22)21(13-29)16-3-5-18(24)6-4-16/h3-11,15,20-21H,12-13H2,1-2H3/t15-,20?,21?/m0/s1
InChIKeyQPVBYNRIKQFZFD-VUZGARFFSA-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

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Related Compounds

[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 67131512
[(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
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67131399
[(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
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
CID 163719789
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
(2-chloro-4-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609422
(6-chloro-3-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609440
[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]piperidin-1-yl]-[4-(4-fluorophenyl)phenyl]methanone
CID 59438187

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 67131390) is [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CC(c3ccc(Cl)cc3)C([C@H](C)Oc3ccc(Cl)cn3)C2)cnn1.
What is the InChIKey of [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The InChIKey is QPVBYNRIKQFZFD-VUZGARFFSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2/c1-14-9-17(10-27-28-14)23(30)29-12-20(15(2)31-22-8-7-19(25)11-26-22)21(13-29)16-3-5-18(24)6-4-16/h3-11,15,20-21H,12-13H2,1-2H3/t15-,20?,21?/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-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 [3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 67131390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).