4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile

C25H20Cl3N3O2 — CID 67131449

IUPAC4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl3N3O2/c1-15(33-24-9-7-19(26)12-30-24)20-13-31(25(32)17-4-2-16(11-29)3-5-17)14-21(20)18-6-8-22(27)23(28)10-18/h2-10,12,15,20-21H,13-14H2,1H3/t15-,20+,21-/m1/s1
InChIKeyDCRBCTCXRLDABQ-GQWLDOHISA-N
MW500.81 g/mol
LogP6.24
Rot. Bonds5

About 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile

4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 67131449) has the molecular formula C25H20Cl3N3O2 and a molecular weight of 500.81 g/mol. Its IUPAC name is 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID67131449
Molecular FormulaC25H20Cl3N3O2
Molecular Weight500.81 g/mol
Exact Mass499.06
IUPAC Name4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl3N3O2/c1-15(33-24-9-7-19(26)12-30-24)20-13-31(25(32)17-4-2-16(11-29)3-5-17)14-21(20)18-6-8-22(27)23(28)10-18/h2-10,12,15,20-21H,13-14H2,1H3/t15-,20+,21-/m1/s1
InChIKeyDCRBCTCXRLDABQ-GQWLDOHISA-N
XLogP6.24
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 67131399
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
[(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
6-[(1S)-1-[(4S)-4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143758992
[(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-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
6-[(1S)-1-[(4S)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 25211569
6-[1-[4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67327849
6-[1-[4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile;6-[1-[4-(3,4-dichlorophenyl)-1-(6-methylsulfonylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 87558525

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile (CID 67131449) is 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile is C[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is DCRBCTCXRLDABQ-GQWLDOHISA-N. The full InChI is InChI=1S/C25H20Cl3N3O2/c1-15(33-24-9-7-19(26)12-30-24)20-13-31(25(32)17-4-2-16(11-29)3-5-17)14-21(20)18-6-8-22(27)23(28)10-18/h2-10,12,15,20-21H,13-14H2,1H3/t15-,20+,21-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile?
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 500.81 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 67131449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).