6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C25H22Cl2N4O3 — CID 68728972

IUPAC6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C25H22Cl2N4O3/c1-33-23-7-4-18(13-30-23)25(32)31-14-19(8-9-34-24-6-2-16(11-28)12-29-24)20(15-31)17-3-5-21(26)22(27)10-17/h2-7,10,12-13,19-20H,8-9,14-15H2,1H3
InChIKeyVYJAYMUCZJQEMT-UHFFFAOYSA-N
MW497.38 g/mol
LogP4.99
Rot. Bonds7

About 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 68728972) has the molecular formula C25H22Cl2N4O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID68728972
Molecular FormulaC25H22Cl2N4O3
Molecular Weight497.38 g/mol
Exact Mass496.11
IUPAC Name6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1
InChIInChI=1S/C25H22Cl2N4O3/c1-33-23-7-4-18(13-30-23)25(32)31-14-19(8-9-34-24-6-2-16(11-28)12-29-24)20(15-31)17-3-5-21(26)22(27)10-17/h2-7,10,12-13,19-20H,8-9,14-15H2,1H3
InChIKeyVYJAYMUCZJQEMT-UHFFFAOYSA-N
XLogP4.99
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68727944
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67057957
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459
[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 68727342
6-[(1S)-1-[(4S)-4-(3,4-dichlorophenyl)-1-(6-imidazol-1-ylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143758992
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
6-[[(3S,4S)-4-(3,4-dichlorophenyl)-1-(6-methylpyridazine-4-carbonyl)pyrrolidin-3-yl]methyl-methylamino]pyridine-3-carbonitrile
CID 59448290
4-[(3S,4S)-3-(3,4-dichlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]benzonitrile
CID 67217969
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
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 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 68728972) is 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is COc1ccc(C(=O)N2CC(CCOc3ccc(C#N)cn3)C(c3ccc(Cl)c(Cl)c3)C2)cn1.
What is the InChIKey of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is VYJAYMUCZJQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3/c1-33-23-7-4-18(13-30-23)25(32)31-14-19(8-9-34-24-6-2-16(11-28)12-29-24)20(15-31)17-3-5-21(26)22(27)10-17/h2-7,10,12-13,19-20H,8-9,14-15H2,1H3.
What are the key properties of 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 497.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 68728972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).