N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

C26H27F2N5OS — CID 42739193

IUPACN-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1
InChIInChI=1S/C26H27F2N5OS/c27-18-10-8-17(9-11-18)16-33-22-13-12-19(28)15-21(22)24-25(33)30-26(32-31-24)35-14-4-7-23(34)29-20-5-2-1-3-6-20/h8-13,15,20H,1-7,14,16H2,(H,29,34)
InChIKeyYERNXEGHXAJSPA-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.63
Rot. Bonds8

About N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide

N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (PubChem CID 42739193) has the molecular formula C26H27F2N5OS and a molecular weight of 495.60 g/mol. Its IUPAC name is N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
PubChem CID42739193
Molecular FormulaC26H27F2N5OS
Molecular Weight495.60 g/mol
Exact Mass495.19
IUPAC NameN-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
SMILESO=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1
InChIInChI=1S/C26H27F2N5OS/c27-18-10-8-17(9-11-18)16-33-22-13-12-19(28)15-21(22)24-25(33)30-26(32-31-24)35-14-4-7-23(34)29-20-5-2-1-3-6-20/h8-13,15,20H,1-7,14,16H2,(H,29,34)
InChIKeyYERNXEGHXAJSPA-UHFFFAOYSA-N
XLogP5.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42739198
N-benzyl-5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42739185
5-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)pentanamide
CID 42739181
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 42737699
N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42738781
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 51687380
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
N-(1,2-diphenylethyl)-5-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738861
N-benzyl-4-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42737457
N-cyclohexyl-2-[(8-methoxy-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813365

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide (CID 42739193) is N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is O=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
The InChIKey is YERNXEGHXAJSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5OS/c27-18-10-8-17(9-11-18)16-33-22-13-12-19(28)15-21(22)24-25(33)30-26(32-31-24)35-14-4-7-23(34)29-20-5-2-1-3-6-20/h8-13,15,20H,1-7,14,16H2,(H,29,34).
What are the key properties of N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide?
N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide has a molecular weight of 495.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42739193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).