5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide

C34H29N5O2 — CID 57403552

IUPAC5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C34H29N5O2/c35-22-25-7-9-26(10-8-25)32-15-16-33(41-32)34(40)39(30-13-11-29(12-14-30)38-20-18-36-19-21-38)24-28-4-1-2-6-31(28)27-5-3-17-37-23-27/h1-17,23,36H,18-21,24H2
InChIKeyDMPYIDWDIPMNMX-UHFFFAOYSA-N
MW539.64 g/mol
LogP6.14
Rot. Bonds7

About 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide

5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide (PubChem CID 57403552) has the molecular formula C34H29N5O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide
PubChem CID57403552
Molecular FormulaC34H29N5O2
Molecular Weight539.64 g/mol
Exact Mass539.23
IUPAC Name5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide
SMILESN#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C34H29N5O2/c35-22-25-7-9-26(10-8-25)32-15-16-33(41-32)34(40)39(30-13-11-29(12-14-30)38-20-18-36-19-21-38)24-28-4-1-2-6-31(28)27-5-3-17-37-23-27/h1-17,23,36H,18-21,24H2
InChIKeyDMPYIDWDIPMNMX-UHFFFAOYSA-N
XLogP6.14
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide?
The IUPAC name of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide (CID 57403552) is 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide is N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3cccnc3)c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide?
The InChIKey is DMPYIDWDIPMNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O2/c35-22-25-7-9-26(10-8-25)32-15-16-33(41-32)34(40)39(30-13-11-29(12-14-30)38-20-18-36-19-21-38)24-28-4-1-2-6-31(28)27-5-3-17-37-23-27/h1-17,23,36H,18-21,24H2.
What are the key properties of 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide?
5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-N-(4-piperazin-1-ylphenyl)-N-[(2-pyridin-3-ylphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 57403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).