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

C24H19Cl3N4O2 — CID 67131399

IUPAC5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESC[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N4O2/c1-14(33-23-7-4-17(25)11-30-23)19-12-31(24(32)16-2-5-18(9-28)29-10-16)13-20(19)15-3-6-21(26)22(27)8-15/h2-8,10-11,14,19-20H,12-13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyKGPOIIASVUGURH-VOBQZIQPSA-N
MW501.80 g/mol
LogP5.63
Rot. Bonds5

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

5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 67131399) has the molecular formula C24H19Cl3N4O2 and a molecular weight of 501.80 g/mol. Its IUPAC name is 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID67131399
Molecular FormulaC24H19Cl3N4O2
Molecular Weight501.80 g/mol
Exact Mass500.06
IUPAC Name5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
SMILESC[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl3N4O2/c1-14(33-23-7-4-17(25)11-30-23)19-12-31(24(32)16-2-5-18(9-28)29-10-16)13-20(19)15-3-6-21(26)22(27)8-15/h2-8,10-11,14,19-20H,12-13H2,1H3/t14-,19+,20-/m1/s1
InChIKeyKGPOIIASVUGURH-VOBQZIQPSA-N
XLogP5.63
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060
[(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
[(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-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
6-[(1S)-1-[(4S)-4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143758992
(6-chloro-3-pyridinyl)-[3-(3,4-dichlorophenyl)-4-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidin-1-yl]methanone
CID 76609440
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
[3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 67131390
6-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
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 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile (CID 67131399) is 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is C[C@@H](Oc1ccc(Cl)cn1)[C@@H]1CN(C(=O)c2ccc(C#N)nc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is KGPOIIASVUGURH-VOBQZIQPSA-N. The full InChI is InChI=1S/C24H19Cl3N4O2/c1-14(33-23-7-4-17(25)11-30-23)19-12-31(24(32)16-2-5-18(9-28)29-10-16)13-20(19)15-3-6-21(26)22(27)8-15/h2-8,10-11,14,19-20H,12-13H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile?
5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 501.80 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67131399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).