5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine

C26H24Cl2N2 — CID 10342909

IUPAC5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine
SMILESClc1ccc(-c2ccc(C#CCCc3ccc(CN4CCCC4)cc3)nc2)cc1Cl
InChIInChI=1S/C26H24Cl2N2/c27-25-14-12-22(17-26(25)28)23-11-13-24(29-18-23)6-2-1-5-20-7-9-21(10-8-20)19-30-15-3-4-16-30/h7-14,17-18H,1,3-5,15-16,19H2
InChIKeyKGBNDIATKQIRAO-UHFFFAOYSA-N
MW435.40 g/mol
LogP6.64
Rot. Bonds5

About 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine

5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine (PubChem CID 10342909) has the molecular formula C26H24Cl2N2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine
PubChem CID10342909
Molecular FormulaC26H24Cl2N2
Molecular Weight435.40 g/mol
Exact Mass434.13
IUPAC Name5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine
SMILESClc1ccc(-c2ccc(C#CCCc3ccc(CN4CCCC4)cc3)nc2)cc1Cl
InChIInChI=1S/C26H24Cl2N2/c27-25-14-12-22(17-26(25)28)23-11-13-24(29-18-23)6-2-1-5-20-7-9-21(10-8-20)19-30-15-3-4-16-30/h7-14,17-18H,1,3-5,15-16,19H2
InChIKeyKGBNDIATKQIRAO-UHFFFAOYSA-N
XLogP6.64
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[4-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]but-1-ynyl]pyridine
CID 10002713
5-(4-chlorophenyl)-2-[2-[6-(2-piperidin-1-ylethyl)-3-pyridinyl]ethynyl]pyridine
CID 173211366
8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 87307595
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
4-(3,4-dichlorophenyl)-2-nitro-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 67551380
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-[[4-(2-chloroethyl)phenyl]methyl]pyrrolidine
CID 69499407
1-[4-[4-[5-(4-chlorophenyl)-2-pyridinyl]but-3-ynyl]phenyl]-2-pyridin-2-ylpropan-2-amine
CID 69075493
1-methyl-4-[[4-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]methyl]piperazine
CID 146252821
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
3-[(2,4-dichlorophenyl)methoxy]-5-[4-(pyrrolidin-1-ylmethyl)phenyl]pyridin-2-amine
CID 174487807

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine?
The IUPAC name of 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine (CID 10342909) is 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine?
The canonical SMILES for 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine is Clc1ccc(-c2ccc(C#CCCc3ccc(CN4CCCC4)cc3)nc2)cc1Cl.
What is the InChIKey of 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine?
The InChIKey is KGBNDIATKQIRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2/c27-25-14-12-22(17-26(25)28)23-11-13-24(29-18-23)6-2-1-5-20-7-9-21(10-8-20)19-30-15-3-4-16-30/h7-14,17-18H,1,3-5,15-16,19H2.
What are the key properties of 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine?
5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine has a molecular weight of 435.40 g/mol, XLogP of 6.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine is sourced from PubChem (CID 10342909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).