4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

C24H23F2N5OS — CID 42739198

IUPAC4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)N1CCCC1
InChIInChI=1S/C24H23F2N5OS/c25-17-7-5-16(6-8-17)15-31-20-10-9-18(26)14-19(20)22-23(31)27-24(29-28-22)33-13-3-4-21(32)30-11-1-2-12-30/h5-10,14H,1-4,11-13,15H2
InChIKeyAMVCGZUZAZAXNP-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.80
Rot. Bonds7

About 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one

4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 42739198) has the molecular formula C24H23F2N5OS and a molecular weight of 467.55 g/mol. Its IUPAC name is 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID42739198
Molecular FormulaC24H23F2N5OS
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)N1CCCC1
InChIInChI=1S/C24H23F2N5OS/c25-17-7-5-16(6-8-17)15-31-20-10-9-18(26)14-19(20)22-23(31)27-24(29-28-22)33-13-3-4-21(32)30-11-1-2-12-30/h5-10,14H,1-4,11-13,15H2
InChIKeyAMVCGZUZAZAXNP-UHFFFAOYSA-N
XLogP4.80
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42739193
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
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738122
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(2-fluorobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42738182
4-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)butan-1-one
CID 42737798
1-(2,6-dimethylmorpholin-4-yl)-4-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butan-1-one
CID 42738832
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
CID 42737979
1-[4-[4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]octan-1-one
CID 42738171
4-[[5-[(4-bromophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one
CID 42658608
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-(4-ethylbenzoyl)-3-methylpiperazin-1-yl]pentan-1-one
CID 42738151
4-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-methylpiperazin-1-yl]butan-1-one
CID 42738186

Frequently Asked Questions

What is the IUPAC name of 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 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) is 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is O=C(CCCSc1nnc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2n1)N1CCCC1.
What is the InChIKey of 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is AMVCGZUZAZAXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5OS/c25-17-7-5-16(6-8-17)15-31-20-10-9-18(26)14-19(20)22-23(31)27-24(29-28-22)33-13-3-4-21(32)30-11-1-2-12-30/h5-10,14H,1-4,11-13,15H2.
What are the key properties of 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one?
4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 467.55 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 42739198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).