3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine

C22H17Cl2N3O — CID 166004349

IUPAC3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine
SMILES[C-]#[N+]c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C22H17Cl2N3O/c1-25-20-13-15(17-5-2-3-6-18(17)23)8-9-21(20)27-12-10-16(14-27)28-22-19(24)7-4-11-26-22/h2-9,11,13,16H,10,12,14H2/t16-/m0/s1
InChIKeyGABGXUMILVSDPM-INIZCTEOSA-N
MW410.30 g/mol
LogP6.26
Rot. Bonds4

About 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine

3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine (PubChem CID 166004349) has the molecular formula C22H17Cl2N3O and a molecular weight of 410.30 g/mol. Its IUPAC name is 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine.

Molecular Properties

Compound Name3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine
PubChem CID166004349
Molecular FormulaC22H17Cl2N3O
Molecular Weight410.30 g/mol
Exact Mass409.07
IUPAC Name3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine
SMILES[C-]#[N+]c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C22H17Cl2N3O/c1-25-20-13-15(17-5-2-3-6-18(17)23)8-9-21(20)27-12-10-16(14-27)28-22-19(24)7-4-11-26-22/h2-9,11,13,16H,10,12,14H2/t16-/m0/s1
InChIKeyGABGXUMILVSDPM-INIZCTEOSA-N
XLogP6.26
TPSA29.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile
CID 175576206
[5-(3-chlorophenoxy)-2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313502
5-(2-chlorophenyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenol
CID 167557528
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylpyridine-3-carboxamide
CID 166004531
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413
5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166004223
(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
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-methoxy-3-[(Z)-2-methoxyethenyl]-N-methylbenzamide
CID 156814821

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine?
The IUPAC name of 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine (CID 166004349) is 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine.
What is the SMILES notation for 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine?
The canonical SMILES for 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine is [C-]#[N+]c1cc(-c2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine?
The InChIKey is GABGXUMILVSDPM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H17Cl2N3O/c1-25-20-13-15(17-5-2-3-6-18(17)23)8-9-21(20)27-12-10-16(14-27)28-22-19(24)7-4-11-26-22/h2-9,11,13,16H,10,12,14H2/t16-/m0/s1.
What are the key properties of 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine?
3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine has a molecular weight of 410.30 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine is sourced from PubChem (CID 166004349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).