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

C28H30Cl2N4O3 — CID 67057957

IUPAC6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OCCC2CN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-5-4-21(13-25(24)30)23-17-34(16-22(23)9-12-37-26-6-1-18(14-31)15-32-26)28(36)20-7-10-33(11-8-20)27(35)19-2-3-19/h1,4-6,13,15,19-20,22-23H,2-3,7-12,16-17H2
InChIKeyWXVDPTXEZPHRTP-UHFFFAOYSA-N
MW541.48 g/mol
LogP4.92
Rot. Bonds7

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

6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 67057957) has the molecular formula C28H30Cl2N4O3 and a molecular weight of 541.48 g/mol. Its IUPAC name is 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID67057957
Molecular FormulaC28H30Cl2N4O3
Molecular Weight541.48 g/mol
Exact Mass540.17
IUPAC Name6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESN#Cc1ccc(OCCC2CN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2c2ccc(Cl)c(Cl)c2)nc1
InChIInChI=1S/C28H30Cl2N4O3/c29-24-5-4-21(13-25(24)30)23-17-34(16-22(23)9-12-37-26-6-1-18(14-31)15-32-26)28(36)20-7-10-33(11-8-20)27(35)19-2-3-19/h1,4-6,13,15,19-20,22-23H,2-3,7-12,16-17H2
InChIKeyWXVDPTXEZPHRTP-UHFFFAOYSA-N
XLogP4.92
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
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-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87586681
3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459
6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999659
6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999782
[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 67033431
6-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
[(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)-1-(4-cyanopiperidine-1-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 25211569

Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 67057957) is 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is N#Cc1ccc(OCCC2CN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2c2ccc(Cl)c(Cl)c2)nc1.
What is the InChIKey of 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is WXVDPTXEZPHRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O3/c29-24-5-4-21(13-25(24)30)23-17-34(16-22(23)9-12-37-26-6-1-18(14-31)15-32-26)28(36)20-7-10-33(11-8-20)27(35)19-2-3-19/h1,4-6,13,15,19-20,22-23H,2-3,7-12,16-17H2.
What are the key properties of 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 541.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 67057957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).