2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile

C22H17Cl2N3O — CID 175576206

IUPAC2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile
SMILESN#Cc1c(N2CCC(Oc3ncccc3Cl)C2)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C22H17Cl2N3O/c23-19-7-4-11-26-22(19)28-16-10-12-27(14-16)20-9-8-17(21(24)18(20)13-25)15-5-2-1-3-6-15/h1-9,11,16H,10,12,14H2
InChIKeyLFANKBITLRTHIP-UHFFFAOYSA-N
MW410.30 g/mol
LogP5.58
Rot. Bonds4

About 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile

2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile (PubChem CID 175576206) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile
PubChem CID175576206
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile
SMILESN#Cc1c(N2CCC(Oc3ncccc3Cl)C2)ccc(-c2ccccc2)c1Cl
InChIInChI=1S/C22H17Cl2N3O/c23-19-7-4-11-26-22(19)28-16-10-12-27(14-16)20-9-8-17(21(24)18(20)13-25)15-5-2-1-3-6-15/h1-9,11,16H,10,12,14H2
InChIKeyLFANKBITLRTHIP-UHFFFAOYSA-N
XLogP5.58
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine
CID 166004349
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylpyridine-3-carboxamide
CID 166004531
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
[5-(3-chlorophenoxy)-2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313502
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
CID 166004260
2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413
3-methyl-2-[(3S)-1-(4-phenylphenyl)pyrrolidin-3-yl]oxypyridine
CID 172635069
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide
CID 170313369
[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 156815318

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile?
The IUPAC name of 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile (CID 175576206) is 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile.
What is the SMILES notation for 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile?
The canonical SMILES for 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile is N#Cc1c(N2CCC(Oc3ncccc3Cl)C2)ccc(-c2ccccc2)c1Cl.
What is the InChIKey of 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile?
The InChIKey is LFANKBITLRTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c23-19-7-4-11-26-22(19)28-16-10-12-27(14-16)20-9-8-17(21(24)18(20)13-25)15-5-2-1-3-6-15/h1-9,11,16H,10,12,14H2.
What are the key properties of 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile?
2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile has a molecular weight of 410.30 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile is sourced from PubChem (CID 175576206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).