US10344025, Example 415

C24H22Cl2F2N8O2 — CID 118640378

IUPAC1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESC1=CC(=C(C=C1Cl)CC(=O)NC2=CN(N=N2)CCCCN3C=C(N=N3)C(=O)NCC4=C(C=CC(=C4)Cl)F)F
InChIInChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37)
InChIKeyDPNMTJJUHYTTJI-UHFFFAOYSA-N
MW563.40 g/mol
LogP3.40
Rot. Bonds11

About US10344025, Example 415

US10344025, Example 415 (PubChem CID 118640378) has the molecular formula C24H22Cl2F2N8O2 and a molecular weight of 563.40 g/mol. Its IUPAC name is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameUS10344025, Example 415
PubChem CID118640378
Molecular FormulaC24H22Cl2F2N8O2
Molecular Weight563.40 g/mol
Exact Mass562.12
IUPAC Name1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide
SMILESC1=CC(=C(C=C1Cl)CC(=O)NC2=CN(N=N2)CCCCN3C=C(N=N3)C(=O)NCC4=C(C=CC(=C4)Cl)F)F
InChIInChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37)
InChIKeyDPNMTJJUHYTTJI-UHFFFAOYSA-N
XLogP3.40
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity790

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 118640316
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CID 118640621
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Frequently Asked Questions

What is the IUPAC name of US10344025, Example 415?
The IUPAC name of US10344025, Example 415 (CID 118640378) is 1-[4-[4-[[2-(5-chloro-2-fluorophenyl)acetyl]amino]triazol-1-yl]butyl]-N-[(5-chloro-2-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for US10344025, Example 415?
The canonical SMILES for US10344025, Example 415 is C1=CC(=C(C=C1Cl)CC(=O)NC2=CN(N=N2)CCCCN3C=C(N=N3)C(=O)NCC4=C(C=CC(=C4)Cl)F)F.
What is the InChIKey of US10344025, Example 415?
The InChIKey is DPNMTJJUHYTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F2N8O2/c25-17-3-5-19(27)15(9-17)11-23(37)30-22-14-36(34-32-22)8-2-1-7-35-13-21(31-33-35)24(38)29-12-16-10-18(26)4-6-20(16)28/h3-6,9-10,13-14H,1-2,7-8,11-12H2,(H,29,38)(H,30,37).
What are the key properties of US10344025, Example 415?
US10344025, Example 415 has a molecular weight of 563.40 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10344025, Example 415 is sourced from PubChem (CID 118640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).