2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde

C23H18ClFN2O3 — CID 156815130

IUPAC2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H18ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,14,19H,9,11,13H2/t19-/m0/s1
InChIKeyKNOADQWVXYCNRV-IBGZPJMESA-N
MW424.86 g/mol
LogP4.58
Rot. Bonds6

About 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde

2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde (PubChem CID 156815130) has the molecular formula C23H18ClFN2O3 and a molecular weight of 424.86 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde.

Molecular Properties

Compound Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
PubChem CID156815130
Molecular FormulaC23H18ClFN2O3
Molecular Weight424.86 g/mol
Exact Mass424.10
IUPAC Name2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C23H18ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,14,19H,9,11,13H2/t19-/m0/s1
InChIKeyKNOADQWVXYCNRV-IBGZPJMESA-N
XLogP4.58
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
CID 166683343
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-methoxy-3-[(Z)-2-methoxyethenyl]-N-methylbenzamide
CID 156814821
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-methoxyethenyl)-N-methyl-N-phenylbenzamide
CID 170313369
CID 167669175
CID 167669175
4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde
CID 166004335
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide
CID 156814477
CID 167615325
CID 167615325
3-chloro-2-[(3S)-1-[4-(2-chlorophenyl)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine
CID 166004349
2-chloro-6-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-phenylbenzonitrile
CID 175576206

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde?
The IUPAC name of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde (CID 156815130) is 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde.
What is the SMILES notation for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde?
The canonical SMILES for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde is O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde?
The InChIKey is KNOADQWVXYCNRV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H18ClFN2O3/c24-20-2-1-10-26-23(20)30-19-9-11-27(13-19)21-8-5-16(12-17(21)14-28)22(29)15-3-6-18(25)7-4-15/h1-8,10,12,14,19H,9,11,13H2/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde?
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde has a molecular weight of 424.86 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde is sourced from PubChem (CID 156815130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).