N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide

C24H26IN5O3 — CID 67504249

IUPACN-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide
SMILESCOC1=CC(=O)N(C(CC2CCCC2)C(=O)Nc2nn(Cc3cccc(C#N)c3)cc2I)C1
InChIInChI=1S/C24H26IN5O3/c1-33-19-11-22(31)30(14-19)21(10-16-5-2-3-6-16)24(32)27-23-20(25)15-29(28-23)13-18-8-4-7-17(9-18)12-26/h4,7-9,11,15-16,21H,2-3,5-6,10,13-14H2,1H3,(H,27,28,32)
InChIKeyFEDLVDSCCIIBDM-UHFFFAOYSA-N
MW559.41 g/mol
LogP3.67
Rot. Bonds8

About N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide

N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide (PubChem CID 67504249) has the molecular formula C24H26IN5O3 and a molecular weight of 559.41 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide
PubChem CID67504249
Molecular FormulaC24H26IN5O3
Molecular Weight559.41 g/mol
Exact Mass559.11
IUPAC NameN-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide
SMILESCOC1=CC(=O)N(C(CC2CCCC2)C(=O)Nc2nn(Cc3cccc(C#N)c3)cc2I)C1
InChIInChI=1S/C24H26IN5O3/c1-33-19-11-22(31)30(14-19)21(10-16-5-2-3-6-16)24(32)27-23-20(25)15-29(28-23)13-18-8-4-7-17(9-18)12-26/h4,7-9,11,15-16,21H,2-3,5-6,10,13-14H2,1H3,(H,27,28,32)
InChIKeyFEDLVDSCCIIBDM-UHFFFAOYSA-N
XLogP3.67
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide (CID 67504249) is N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide is COC1=CC(=O)N(C(CC2CCCC2)C(=O)Nc2nn(Cc3cccc(C#N)c3)cc2I)C1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide?
The InChIKey is FEDLVDSCCIIBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26IN5O3/c1-33-19-11-22(31)30(14-19)21(10-16-5-2-3-6-16)24(32)27-23-20(25)15-29(28-23)13-18-8-4-7-17(9-18)12-26/h4,7-9,11,15-16,21H,2-3,5-6,10,13-14H2,1H3,(H,27,28,32).
What are the key properties of N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide?
N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide has a molecular weight of 559.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]-4-iodopyrazol-3-yl]-3-cyclopentyl-2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)propanamide is sourced from PubChem (CID 67504249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).