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

C36H34FN7O — CID 170648902

IUPAC7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(CN2CCc3ccc(-n4cc(-c5nn(C6CCCCO6)c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1
InChIInChI=1S/C36H34FN7O/c1-24-7-9-25(10-8-24)21-42-17-15-26-11-13-29(19-28(26)22-42)43-23-32(39-41-43)35-31-20-27(30-5-4-16-38-36(30)37)12-14-33(31)44(40-35)34-6-2-3-18-45-34/h4-5,7-14,16,19-20,23,34H,2-3,6,15,17-18,21-22H2,1H3
InChIKeyQNJSRJKJFPGPFA-UHFFFAOYSA-N
MW599.71 g/mol
LogP7.05
Rot. Bonds6

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

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 170648902) has the molecular formula C36H34FN7O and a molecular weight of 599.71 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID170648902
Molecular FormulaC36H34FN7O
Molecular Weight599.71 g/mol
Exact Mass599.28
IUPAC Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(CN2CCc3ccc(-n4cc(-c5nn(C6CCCCO6)c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1
InChIInChI=1S/C36H34FN7O/c1-24-7-9-25(10-8-24)21-42-17-15-26-11-13-29(19-28(26)22-42)43-23-32(39-41-43)35-31-20-27(30-5-4-16-38-36(30)37)12-14-33(31)44(40-35)34-6-2-3-18-45-34/h4-5,7-14,16,19-20,23,34H,2-3,6,15,17-18,21-22H2,1H3
InChIKeyQNJSRJKJFPGPFA-UHFFFAOYSA-N
XLogP7.05
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 57.05
H-Bond Donors ≤ 50
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]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

US10683290, Example 25
CID 134485952
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(1-methylpyrazol-4-yl)triazolo[4,5-c]quinoline
CID 137634638
6-(Difluoromethyl)-4-[4-(1-methylindazol-6-yl)piperazin-1-yl]isoquinoline
CID 155536704
8-[5-(Difluoromethyl)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
CID 164621980
8-[5-(Difluoromethyl)-3-pyridinyl]-2-methyl-1-(oxan-4-yl)pyrazolo[3,4-c]quinoline
CID 164623797
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-7-propan-2-ylpyrido[3,2-b]indole
CID 168273940
4-[[4-[5,7-Dimethyl-4-(2-methylpyrazol-3-yl)-6-quinolyl]phenyl]methyl]morpholine
CID 126593695
5-[6-fluoro-7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118196482
5-[7-(2-fluoropropan-2-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl]-1,4-dimethyl-1H-1,2,3-triazole
CID 118197415
US10174024, Example 27
CID 138374947
US10174024, Example 43
CID 138374956
US10174024, Example 16
CID 122689901

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]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 170648902) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(CN2CCc3ccc(-n4cc(-c5nn(C6CCCCO6)c6ccc(-c7cccnc7F)cc56)nn4)cc3C2)cc1.
What is the InChIKey of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QNJSRJKJFPGPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN7O/c1-24-7-9-25(10-8-24)21-42-17-15-26-11-13-29(19-28(26)22-42)43-23-32(39-41-43)35-31-20-27(30-5-4-16-38-36(30)37)12-14-33(31)44(40-35)34-6-2-3-18-45-34/h4-5,7-14,16,19-20,23,34H,2-3,6,15,17-18,21-22H2,1H3.
What are the key properties of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 599.71 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 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]-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 170648902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).