N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide

C65H61N20O4+ — CID 90925071

IUPACN-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide
SMILESCN(C[n+]1c(Nc2ccc(C(=O)NC3CC3)cc2)nc2c(-c3ccnn3C)cccn21)C(=O)c1ccc(-c2ccc(C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)NC8CC8)cc7)nc56)cc4)CCO3)n3nc(Nc4cn[nH]c4)nc23)cc1
InChIInChI=1S/C65H60N20O4/c1-79(39-84-65(73-49-21-17-44(18-22-49)61(87)70-47-25-26-47)76-58-53(6-4-32-83(58)84)54-29-30-68-80(54)2)62(88)45-13-11-42(12-14-45)52-27-28-55(85-59(52)75-64(78-85)72-50-35-66-67-36-50)56-38-81(33-34-89-56)37-40-7-9-41(10-8-40)51-5-3-31-82-57(51)74-63(77-82)71-48-19-15-43(16-20-48)60(86)69-46-23-24-46/h3-22,27-32,35-36,46-47,56H,23-26,33-34,37-39H2,1-2H3,(H5,66,67,69,70,71,72,77,78,86,87)/p+1
InChIKeyOVIZYUJYXVQLJM-UHFFFAOYSA-O
MW1186.34 g/mol
LogP8.48
Rot. Bonds19

About N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide

N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide (PubChem CID 90925071) has the molecular formula C65H61N20O4+ and a molecular weight of 1186.34 g/mol. Its IUPAC name is N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide
PubChem CID90925071
Molecular FormulaC65H61N20O4+
Molecular Weight1186.34 g/mol
Exact Mass1185.52
IUPAC NameN-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide
SMILESCN(C[n+]1c(Nc2ccc(C(=O)NC3CC3)cc2)nc2c(-c3ccnn3C)cccn21)C(=O)c1ccc(-c2ccc(C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)NC8CC8)cc7)nc56)cc4)CCO3)n3nc(Nc4cn[nH]c4)nc23)cc1
InChIInChI=1S/C65H60N20O4/c1-79(39-84-65(73-49-21-17-44(18-22-49)61(87)70-47-25-26-47)76-58-53(6-4-32-83(58)84)54-29-30-68-80(54)2)62(88)45-13-11-42(12-14-45)52-27-28-55(85-59(52)75-64(78-85)72-50-35-66-67-36-50)56-38-81(33-34-89-56)37-40-7-9-41(10-8-40)51-5-3-31-82-57(51)74-63(77-82)71-48-19-15-43(16-20-48)60(86)69-46-23-24-46/h3-22,27-32,35-36,46-47,56H,23-26,33-34,37-39H2,1-2H3,(H5,66,67,69,70,71,72,77,78,86,87)/p+1
InChIKeyOVIZYUJYXVQLJM-UHFFFAOYSA-O
XLogP8.48
TPSA255.13 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.34
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide with MolForge

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Related Compounds

N-[5-[2-[3-[4-[2-[3-[6-[[5-fluoro-1-(pyridin-4-ylmethyl)indole-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-[[1-[2-(1-phenylethoxy)ethyl]imidazo[4,5-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-[2-(pyridin-4-ylmethoxy)ethyl]imidazo[4,5-c]pyridine-6-carboxamide
CID 154991766
N-cyclohexyl-4-[[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;[4-[[5-(3,5-difluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol;4-[[5-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide;N-(2-methyl-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;[4-[[5-[2-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 158754001
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)methanone;[(2S)-2-[2-(5-ethylpyrimidin-2-yl)ethyl]pyrrolidin-1-yl]-(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[(3-phenylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone;(2-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl)-[(2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
CID 167685028
3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[[3-[[[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-1-ethylpyrazole-5-carbonyl]amino]methyl]-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-7-yl]-methylamino]methyl]-N-[(S)-(4,4-difluorocyclohexyl)-[7-(methoxymethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1-ethylpyrazole-5-carboxamide
CID 170397246
1-[6-[5-[5-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(2-methyl-7-tetrahydrofuran-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161623
1-[6-[5-[6-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-6-oxo-hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(2-methyl-7-tetrahydrofuran-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161625
1-[6-[5-[4-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-4-oxo-butyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161627
1-[6-[5-[3-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]propyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161764
1-[6-[5-[6-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(2-methyl-7-tetrahydrofuran-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161784
1-[6-[5-[6-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-6-oxo-hexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(7-tetrahydrofuran-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 169161885
1-[6-[5-[5-[4-[2-(2,6-Dioxo-3-piperidyl)-1-oxo-isoindolin-5-yl]piperazin-1-yl]-5-oxo-pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridyl]-3-(2-methyl-7-tetrahydrofuran-2-yl-pyrazolo[1,5-a]pyrimidin-6-yl)urea
CID 176358470
1-[2-[7-[[5-[(1Z)-2-cyclopropyl-3-(6-fluoro-5-methyl-1H-indazol-4-yl)buta-1,3-dienyl]-6-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(oxan-4-yloxy)pyrimidin-4-yl]methoxymethyl]-4-oxo-5H-pyrazolo[3,4-c]quinolin-2-yl]-3-methylbutanoyl]pyrrolidine-2-carbaldehyde
CID 176976263

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?
The IUPAC name of N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide (CID 90925071) is N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide.
What is the SMILES notation for N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?
The canonical SMILES for N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide is CN(C[n+]1c(Nc2ccc(C(=O)NC3CC3)cc2)nc2c(-c3ccnn3C)cccn21)C(=O)c1ccc(-c2ccc(C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)NC8CC8)cc7)nc56)cc4)CCO3)n3nc(Nc4cn[nH]c4)nc23)cc1.
What is the InChIKey of N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?
The InChIKey is OVIZYUJYXVQLJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H60N20O4/c1-79(39-84-65(73-49-21-17-44(18-22-49)61(87)70-47-25-26-47)76-58-53(6-4-32-83(58)84)54-29-30-68-80(54)2)62(88)45-13-11-42(12-14-45)52-27-28-55(85-59(52)75-64(78-85)72-50-35-66-67-36-50)56-38-81(33-34-89-56)37-40-7-9-41(10-8-40)51-5-3-31-82-57(51)74-63(77-82)71-48-19-15-43(16-20-48)60(86)69-46-23-24-46/h3-22,27-32,35-36,46-47,56H,23-26,33-34,37-39H2,1-2H3,(H5,66,67,69,70,71,72,77,78,86,87)/p+1.
What are the key properties of N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide?
N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide has a molecular weight of 1186.34 g/mol, XLogP of 8.48, 19 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(cyclopropylcarbamoyl)anilino]-8-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]methyl]-4-[5-[4-[[4-[2-[4-(cyclopropylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-2-(1H-pyrazol-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-N-methylbenzamide is sourced from PubChem (CID 90925071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).