1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine

C24H23ClN4 — CID 142782367

IUPAC1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine
SMILESNC(CN1CCCC1)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cn1
InChIInChI=1S/C24H23ClN4/c25-21-8-5-19(6-9-21)20-7-11-22(27-16-20)10-3-18-4-12-24(28-15-18)23(26)17-29-13-1-2-14-29/h4-9,11-12,15-16,23H,1-2,13-14,17,26H2
InChIKeyRDXJZFDYPDWFSB-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.29
Rot. Bonds4

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 142782367) has the molecular formula C24H23ClN4 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine
PubChem CID142782367
Molecular FormulaC24H23ClN4
Molecular Weight402.93 g/mol
Exact Mass402.16
IUPAC Name1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine
SMILESNC(CN1CCCC1)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cn1
InChIInChI=1S/C24H23ClN4/c25-21-8-5-19(6-9-21)20-7-11-22(27-16-20)10-3-18-4-12-24(28-15-18)23(26)17-29-13-1-2-14-29/h4-9,11-12,15-16,23H,1-2,13-14,17,26H2
InChIKeyRDXJZFDYPDWFSB-UHFFFAOYSA-N
XLogP4.29
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine (CID 142782367) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine is NC(CN1CCCC1)c1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cn1.
What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is RDXJZFDYPDWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4/c25-21-8-5-19(6-9-21)20-7-11-22(27-16-20)10-3-18-4-12-24(28-15-18)23(26)17-29-13-1-2-14-29/h4-9,11-12,15-16,23H,1-2,13-14,17,26H2.
What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine?
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 402.93 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-pyridinyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 142782367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).