4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide

C30H25Cl2FN6O2 — CID 58886218

IUPAC4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide
SMILESCC(Oc1cc(-c2ccc(C(=O)NCCc3ncc(-c4ccncc4)[nH]3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H25Cl2FN6O2/c1-17(27-22(31)6-7-23(33)28(27)32)41-25-14-21(15-38-29(25)34)18-2-4-20(5-3-18)30(40)36-13-10-26-37-16-24(39-26)19-8-11-35-12-9-19/h2-9,11-12,14-17H,10,13H2,1H3,(H2,34,38)(H,36,40)(H,37,39)
InChIKeyMFZCUPVFNVRISC-UHFFFAOYSA-N
MW591.47 g/mol
LogP6.67
Rot. Bonds9

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide (PubChem CID 58886218) has the molecular formula C30H25Cl2FN6O2 and a molecular weight of 591.47 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide
PubChem CID58886218
Molecular FormulaC30H25Cl2FN6O2
Molecular Weight591.47 g/mol
Exact Mass590.14
IUPAC Name4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide
SMILESCC(Oc1cc(-c2ccc(C(=O)NCCc3ncc(-c4ccncc4)[nH]3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H25Cl2FN6O2/c1-17(27-22(31)6-7-23(33)28(27)32)41-25-14-21(15-38-29(25)34)18-2-4-20(5-3-18)30(40)36-13-10-26-37-16-24(39-26)19-8-11-35-12-9-19/h2-9,11-12,14-17H,10,13H2,1H3,(H2,34,38)(H,36,40)(H,37,39)
InChIKeyMFZCUPVFNVRISC-UHFFFAOYSA-N
XLogP6.67
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide?
The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide (CID 58886218) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide?
The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide is CC(Oc1cc(-c2ccc(C(=O)NCCc3ncc(-c4ccncc4)[nH]3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide?
The InChIKey is MFZCUPVFNVRISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2FN6O2/c1-17(27-22(31)6-7-23(33)28(27)32)41-25-14-21(15-38-29(25)34)18-2-4-20(5-3-18)30(40)36-13-10-26-37-16-24(39-26)19-8-11-35-12-9-19/h2-9,11-12,14-17H,10,13H2,1H3,(H2,34,38)(H,36,40)(H,37,39).
What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide?
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide has a molecular weight of 591.47 g/mol, XLogP of 6.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[2-(5-pyridin-4-yl-1H-imidazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 58886218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).