[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C24H23Cl2F4N6O4+ — CID 87462359

IUPAC[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CCC([N+]2(OC(=O)C(F)(F)F)CCCC2)CC1
InChIInChI=1S/C24H22Cl2F4N6O4/c25-18-19(26)35-20(31-18)17(32-33-23(35)39)12-13-3-4-16(27)15(11-13)21(37)34-7-5-14(6-8-34)36(9-1-2-10-36)40-22(38)24(28,29)30/h3-4,11,14H,1-2,5-10,12H2/p+1
InChIKeyHKHKVDAPTWXIAU-UHFFFAOYSA-O
MW606.38 g/mol
LogP3.69
Rot. Bonds5

About [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87462359) has the molecular formula C24H23Cl2F4N6O4+ and a molecular weight of 606.38 g/mol. Its IUPAC name is [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87462359
Molecular FormulaC24H23Cl2F4N6O4+
Molecular Weight606.38 g/mol
Exact Mass605.11
IUPAC Name[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CCC([N+]2(OC(=O)C(F)(F)F)CCCC2)CC1
InChIInChI=1S/C24H22Cl2F4N6O4/c25-18-19(26)35-20(31-18)17(32-33-23(35)39)12-13-3-4-16(27)15(11-13)21(37)34-7-5-14(6-8-34)36(9-1-2-10-36)40-22(38)24(28,29)30/h3-4,11,14H,1-2,5-10,12H2/p+1
InChIKeyHKHKVDAPTWXIAU-UHFFFAOYSA-O
XLogP3.69
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87461898
8-[[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 24985399
2,3-dichloro-8-[[3-(2,8-diazaspiro[4.5]decane-8-carbonyl)-4-fluorophenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 24985057
[5-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]methyl 2,2,2-trifluoroacetate
CID 87463435
2,3-dichloro-8-[[4-fluoro-3-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-carbonyl]phenyl]methyl]-6H-imidazo[1,2-d][1,2,4]triazin-5-one
CID 87461643
[1-cyclohexyl-4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87540797
8-[[3-[(1S,4S)-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2,3-dichloro-6H-imidazo[1,2-d][1,2,4]triazin-5-one;2,2,2-trifluoroacetate
CID 87462159
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492
[4-[5-[(5-ethyl-4-methyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl] 2,2,2-trifluoroacetate
CID 90727857
[3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 68974363
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1-[6-(methanesulfonamido)pyridazin-3-yl]piperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87540357

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87462359) is [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CCC([N+]2(OC(=O)C(F)(F)F)CCCC2)CC1.
What is the InChIKey of [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HKHKVDAPTWXIAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Cl2F4N6O4/c25-18-19(26)35-20(31-18)17(32-33-23(35)39)12-13-3-4-16(27)15(11-13)21(37)34-7-5-14(6-8-34)36(9-1-2-10-36)40-22(38)24(28,29)30/h3-4,11,14H,1-2,5-10,12H2/p+1.
What are the key properties of [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 606.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]piperidin-4-yl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87462359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).