N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide

C50H48N11O3+ — CID 91289245

IUPACN-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nn3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccc3[n+]2C2CCCN(C(=O)c3ccc(-c4cccc5nc(Nc6ccccc6)nn45)cc3)C2)cc1
InChIInChI=1S/C50H47N11O3/c1-34(62)51-40-26-28-41(29-27-40)53-50-56-61-44(36-20-22-37(23-21-36)47(63)57-30-6-3-7-31-57)15-9-17-46(61)59(50)42-13-10-32-58(33-42)48(64)38-24-18-35(19-25-38)43-14-8-16-45-54-49(55-60(43)45)52-39-11-4-2-5-12-39/h2,4-5,8-9,11-12,14-29,42H,3,6-7,10,13,30-33H2,1H3,(H2,52,55,63)/p+1
InChIKeyFHKBSXOOGXVVEG-UHFFFAOYSA-O
MW851.01 g/mol
LogP8.55
Rot. Bonds10

About N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide

N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide (PubChem CID 91289245) has the molecular formula C50H48N11O3+ and a molecular weight of 851.01 g/mol. Its IUPAC name is N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide
PubChem CID91289245
Molecular FormulaC50H48N11O3+
Molecular Weight851.01 g/mol
Exact Mass850.39
IUPAC NameN-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nn3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccc3[n+]2C2CCCN(C(=O)c3ccc(-c4cccc5nc(Nc6ccccc6)nn45)cc3)C2)cc1
InChIInChI=1S/C50H47N11O3/c1-34(62)51-40-26-28-41(29-27-40)53-50-56-61-44(36-20-22-37(23-21-36)47(63)57-30-6-3-7-31-57)15-9-17-46(61)59(50)42-13-10-32-58(33-42)48(64)38-24-18-35(19-25-38)43-14-8-16-45-54-49(55-60(43)45)52-39-11-4-2-5-12-39/h2,4-5,8-9,11-12,14-29,42H,3,6-7,10,13,30-33H2,1H3,(H2,52,55,63)/p+1
InChIKeyFHKBSXOOGXVVEG-UHFFFAOYSA-O
XLogP8.55
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

US9555022, Example 04.34
CID 68002500
N-(6-(1-(1-(2-aminoacetyl)piperidin-4-yl)-2-cyclopropyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 90246264
US9873709, Example 2-92
CID 117950694
US9873709, Example 2-143
CID 117950696
2-fluoro-N-(6-(1-(1-(4-fluorobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538641
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(pyridin-4-ylmethyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538693
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1 isonicotinoylpiperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538711
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-((1-methylpiperidin-4-yl)methyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-6]pyridazin-2-yl)isonicotinamide
CID 118547765
N-(6-(1-(1-(4-cyanobenzoyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)-2-fluoroisonicotinamide
CID 136214278
(S)-4-(6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 49865152
3-[4-amino-1-[(3R)-1-[(E)-4-[4-(2-aminoethyl)piperazin-1-yl]but-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 71453784
US9718828, Example, 268
CID 71222849

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide (CID 91289245) is N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nn3c(-c4ccc(C(=O)N5CCCCC5)cc4)cccc3[n+]2C2CCCN(C(=O)c3ccc(-c4cccc5nc(Nc6ccccc6)nn45)cc3)C2)cc1.
What is the InChIKey of N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide?
The InChIKey is FHKBSXOOGXVVEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H47N11O3/c1-34(62)51-40-26-28-41(29-27-40)53-50-56-61-44(36-20-22-37(23-21-36)47(63)57-30-6-3-7-31-57)15-9-17-46(61)59(50)42-13-10-32-58(33-42)48(64)38-24-18-35(19-25-38)43-14-8-16-45-54-49(55-60(43)45)52-39-11-4-2-5-12-39/h2,4-5,8-9,11-12,14-29,42H,3,6-7,10,13,30-33H2,1H3,(H2,52,55,63)/p+1.
What are the key properties of N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide?
N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide has a molecular weight of 851.01 g/mol, XLogP of 8.55, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[1-[4-(2-anilino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoyl]piperidin-3-yl]-5-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 91289245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).