[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

C57H60FN12O4+ — CID 90971567

IUPAC[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1CCN(Cc2ccc(-c3cccn4c3nc(Nc3ccc(C(=O)N5CC(O)C5)cc3)[n+]4C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nc56)cc4)CC3(C)F)cc2)CC1
InChIInChI=1S/C57H59FN12O4/c1-37-23-27-64(28-24-37)29-38-7-13-41(14-8-38)49-6-4-26-69-52(49)62-56(60-45-21-17-43(18-22-45)54(74)67-33-47(72)34-67)70(69)50-35-65(36-57(50,2)58)30-39-9-11-40(12-10-39)48-5-3-25-68-51(48)61-55(63-68)59-44-19-15-42(16-20-44)53(73)66-31-46(71)32-66/h3-22,25-26,37,46-47,50,71-72H,23-24,27-36H2,1-2H3,(H,59,63,73)/p+1
InChIKeyVHFDQUCOTXBYAM-UHFFFAOYSA-O
MW996.18 g/mol
LogP7.14
Rot. Bonds13

About [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 90971567) has the molecular formula C57H60FN12O4+ and a molecular weight of 996.18 g/mol. Its IUPAC name is [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID90971567
Molecular FormulaC57H60FN12O4+
Molecular Weight996.18 g/mol
Exact Mass995.48
IUPAC Name[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1CCN(Cc2ccc(-c3cccn4c3nc(Nc3ccc(C(=O)N5CC(O)C5)cc3)[n+]4C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nc56)cc4)CC3(C)F)cc2)CC1
InChIInChI=1S/C57H59FN12O4/c1-37-23-27-64(28-24-37)29-38-7-13-41(14-8-38)49-6-4-26-69-52(49)62-56(60-45-21-17-43(18-22-45)54(74)67-33-47(72)34-67)70(69)50-35-65(36-57(50,2)58)30-39-9-11-40(12-10-39)48-5-3-25-68-51(48)61-55(63-68)59-44-19-15-42(16-20-44)53(73)66-31-46(71)32-66/h3-22,25-26,37,46-47,50,71-72H,23-24,27-36H2,1-2H3,(H,59,63,73)/p+1
InChIKeyVHFDQUCOTXBYAM-UHFFFAOYSA-O
XLogP7.14
TPSA162.99 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone 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

PROTAC CDK9 degrader-4
CID 146396646
4,4,4-trifluoro-1-[4-[2-[4-[3-(4-propan-2-ylpyridin-1-ium-1-yl)piperidine-1-carbonyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 140802678
US9873709, Example 1-16
CID 117950481
US9873709, Example 1-30
CID 117950308
US9873709, Example 1-293
CID 117950650
[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 70929684
[4-[[8-[4-[(3-Fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 70929686
[4-[[8-[4-[(3-Fluoropyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 77956724
[4-[[8-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 90971901
[4-[[8-[1-(Difluoromethyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 91073181
[4-[[8-[4-[(4-Fluoro-4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
CID 91129811
[3-[2-[4-(4-Fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone
CID 91167620

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 90971567) is [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is CC1CCN(Cc2ccc(-c3cccn4c3nc(Nc3ccc(C(=O)N5CC(O)C5)cc3)[n+]4C3CN(Cc4ccc(-c5cccn6nc(Nc7ccc(C(=O)N8CC(O)C8)cc7)nc56)cc4)CC3(C)F)cc2)CC1.
What is the InChIKey of [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is VHFDQUCOTXBYAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H59FN12O4/c1-37-23-27-64(28-24-37)29-38-7-13-41(14-8-38)49-6-4-26-69-52(49)62-56(60-45-21-17-43(18-22-45)54(74)67-33-47(72)34-67)70(69)50-35-65(36-57(50,2)58)30-39-9-11-40(12-10-39)48-5-3-25-68-51(48)61-55(63-68)59-44-19-15-42(16-20-44)53(73)66-31-46(71)32-66/h3-22,25-26,37,46-47,50,71-72H,23-24,27-36H2,1-2H3,(H,59,63,73)/p+1.
What are the key properties of [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 996.18 g/mol, XLogP of 7.14, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-[[3-fluoro-4-[2-[4-(3-hydroxyazetidine-1-carbonyl)anilino]-8-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]-3-methylpyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 90971567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).