7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C36H33FN8O2 — CID 170649082

IUPAC7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
InChIInChI=1S/C36H33FN8O2/c1-23-7-2-3-9-30(23)39-36(46)43-17-15-24-11-13-27(19-26(24)21-43)44-22-31(40-42-44)34-29-20-25(28-8-6-16-38-35(28)37)12-14-32(29)45(41-34)33-10-4-5-18-47-33/h2-3,6-9,11-14,16,19-20,22,33H,4-5,10,15,17-18,21H2,1H3,(H,39,46)
InChIKeySWBWIHSDEHUUQT-UHFFFAOYSA-N
MW628.71 g/mol
LogP7.08
Rot. Bonds5

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 170649082) has the molecular formula C36H33FN8O2 and a molecular weight of 628.71 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID170649082
Molecular FormulaC36H33FN8O2
Molecular Weight628.71 g/mol
Exact Mass628.27
IUPAC Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1ccccc1NC(=O)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1
InChIInChI=1S/C36H33FN8O2/c1-23-7-2-3-9-30(23)39-36(46)43-17-15-24-11-13-27(19-26(24)21-43)44-22-31(40-42-44)34-29-20-25(28-8-6-16-38-35(28)37)12-14-32(29)45(41-34)33-10-4-5-18-47-33/h2-3,6-9,11-14,16,19-20,22,33H,4-5,10,15,17-18,21H2,1H3,(H,39,46)
InChIKeySWBWIHSDEHUUQT-UHFFFAOYSA-N
XLogP7.08
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
1-(1-acetylpiperidin-4-yl)-8-(1H-indazol-4-yl)-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379595
8-[1-(3-Hydroxypropyl)pyrazol-4-yl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c]quinolin-2-one
CID 118502493
US11247989, Example 91
CID 132186512
US11058688, Example 94
CID 139530356
US11058688, Example 73
CID 139530429
US11058688, Example 65
CID 139530472
US11247989, Example 93
CID 132186740
1-(3-hydroxycyclohexyl)-3-methyl-8-(6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-1H-imidazo[4,5-c]quinolin-2(3H)-one
CID 118101757
N-((1s,4s)-4-(3-methyl-8-(6-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)cyclohexyl)acetamide
CID 118101807
US12226414, Example 21
CID 146531214
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide
CID 11273193

Frequently Asked Questions

What is the IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 170649082) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1ccccc1NC(=O)N1CCc2ccc(-n3cc(-c4nn(C5CCCCO5)c5ccc(-c6cccnc6F)cc45)nn3)cc2C1.
What is the InChIKey of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is SWBWIHSDEHUUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN8O2/c1-23-7-2-3-9-30(23)39-36(46)43-17-15-24-11-13-27(19-26(24)21-43)44-22-31(40-42-44)34-29-20-25(28-8-6-16-38-35(28)37)12-14-32(29)45(41-34)33-10-4-5-18-47-33/h2-3,6-9,11-14,16,19-20,22,33H,4-5,10,15,17-18,21H2,1H3,(H,39,46).
What are the key properties of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 628.71 g/mol, XLogP of 7.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 170649082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).