2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone

C48H42Cl2F2N4O6 — CID 167593859

IUPAC2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H22ClFN2O3.C24H20ClFN2O3/c2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1
InChIKeyITZSFJDDNMSYHX-UHUPAWRPSA-N
MW879.79 g/mol
LogP8.80
Rot. Bonds14

About 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone

2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone (PubChem CID 167593859) has the molecular formula C48H42Cl2F2N4O6 and a molecular weight of 879.79 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
PubChem CID167593859
Molecular FormulaC48H42Cl2F2N4O6
Molecular Weight879.79 g/mol
Exact Mass878.24
IUPAC Name2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
InChIInChI=1S/C24H22ClFN2O3.C24H20ClFN2O3/c2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1
InChIKeyITZSFJDDNMSYHX-UHUPAWRPSA-N
XLogP8.80
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.79
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone (CID 167593859) is 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CCO)c1.O=CCc1cc(C(=O)c2ccc(F)cc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.
What is the InChIKey of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
The InChIKey is ITZSFJDDNMSYHX-UHUPAWRPSA-N. The full InChI is InChI=1S/C24H22ClFN2O3.C24H20ClFN2O3/c2*25-21-2-1-11-27-24(21)31-20-9-12-28(15-20)22-8-5-18(14-17(22)10-13-29)23(30)16-3-6-19(26)7-4-16/h1-8,11,14,20,29H,9-10,12-13,15H2;1-8,11,13-14,20H,9-10,12,15H2/t2*20-/m00/s1.
What are the key properties of 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone?
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone has a molecular weight of 879.79 g/mol, XLogP of 8.80, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)phenyl]acetaldehyde;[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 167593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).