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

C29H32Cl2N4O3 — CID 66999659

IUPAC6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCC(Oc1ccc(C#N)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H32Cl2N4O3/c1-18(38-26-6-3-19(14-32)15-33-26)22-16-35(17-23(22)21-4-5-24(30)25(31)13-21)27(36)20-7-11-34(12-8-20)28(37)29(2)9-10-29/h3-6,13,15,18,20,22-23H,7-12,16-17H2,1-2H3
InChIKeyQIVZGQDRKKDSFN-UHFFFAOYSA-N
MW555.51 g/mol
LogP5.31
Rot. Bonds6

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

6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 66999659) has the molecular formula C29H32Cl2N4O3 and a molecular weight of 555.51 g/mol. Its IUPAC name is 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID66999659
Molecular FormulaC29H32Cl2N4O3
Molecular Weight555.51 g/mol
Exact Mass554.19
IUPAC Name6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESCC(Oc1ccc(C#N)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H32Cl2N4O3/c1-18(38-26-6-3-19(14-32)15-33-26)22-16-35(17-23(22)21-4-5-24(30)25(31)13-21)27(36)20-7-11-34(12-8-20)28(37)29(2)9-10-29/h3-6,13,15,18,20,22-23H,7-12,16-17H2,1-2H3
InChIKeyQIVZGQDRKKDSFN-UHFFFAOYSA-N
XLogP5.31
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.51
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-[1-[1-(1-aminocyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999782
6-[(1S)-1-[(4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143907652
6-[1-[1-(azetidine-3-carbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 66999928
3-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 86628181
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
2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile
CID 44544021
4-[(3S,4S)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 67131449
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 66999157
[(3R,4S)-3-amino-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
CID 67233661
6-[(1S)-1-[(4S)-4-(3-chloro-4-fluorophenyl)-1-(2-methylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 143759010
6-[4-[4-[1-[(5-cyano-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 75238520

Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 66999659) is 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is CC(Oc1ccc(C#N)cn1)C1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is QIVZGQDRKKDSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3/c1-18(38-26-6-3-19(14-32)15-33-26)22-16-35(17-23(22)21-4-5-24(30)25(31)13-21)27(36)20-7-11-34(12-8-20)28(37)29(2)9-10-29/h3-6,13,15,18,20,22-23H,7-12,16-17H2,1-2H3.
What are the key properties of 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 555.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 66999659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).