5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole

C23H19FN6O3 — CID 170649080

IUPAC5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole
SMILESCOc1cc(-n2cc(-c3n[nH]c4ccc(-c5cccnc5F)cc34)nn2)cc(OC)c1OC
InChIInChI=1S/C23H19FN6O3/c1-31-19-10-14(11-20(32-2)22(19)33-3)30-12-18(27-29-30)21-16-9-13(6-7-17(16)26-28-21)15-5-4-8-25-23(15)24/h4-12H,1-3H3,(H,26,28)
InChIKeyGRLVKFBNEXJRDE-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.04
Rot. Bonds6

About 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole

5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole (PubChem CID 170649080) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole.

Molecular Properties

Compound Name5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole
PubChem CID170649080
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole
SMILESCOc1cc(-n2cc(-c3n[nH]c4ccc(-c5cccnc5F)cc34)nn2)cc(OC)c1OC
InChIInChI=1S/C23H19FN6O3/c1-31-19-10-14(11-20(32-2)22(19)33-3)30-12-18(27-29-30)21-16-9-13(6-7-17(16)26-28-21)15-5-4-8-25-23(15)24/h4-12H,1-3H3,(H,26,28)
InChIKeyGRLVKFBNEXJRDE-UHFFFAOYSA-N
XLogP4.04
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 9822610
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
N-(3,4-dimethoxyphenyl)-6-(1H-indazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473411
N4-(1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 54586329
3-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[5,4-c]pyridin-7-amine
CID 134140759
3-[5-(3,4,5-trimethoxyphenyl)-2H-triazol-4-yl]-1H-indole
CID 136029170
1-methyl-5-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]indazole
CID 164613941
5-(1-methylindol-5-yl)-3-(3,4,5-trimethoxyphenyl)-1H-indazole
CID 164623102
3-phenyl-5-[(pyridin-3-ylmethylamino)methyl]-N-(3,4,5-trimethoxyphenyl)-1H-pyrazolo[5,4-c]pyridin-7-amine
CID 168282045
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71728637
2-[[1-(3,4-Dimethoxyphenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141756427
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)benzonitrile
CID 54763438

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole?
The IUPAC name of 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole (CID 170649080) is 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole.
What is the SMILES notation for 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole?
The canonical SMILES for 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole is COc1cc(-n2cc(-c3n[nH]c4ccc(-c5cccnc5F)cc34)nn2)cc(OC)c1OC.
What is the InChIKey of 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole?
The InChIKey is GRLVKFBNEXJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-31-19-10-14(11-20(32-2)22(19)33-3)30-12-18(27-29-30)21-16-9-13(6-7-17(16)26-28-21)15-5-4-8-25-23(15)24/h4-12H,1-3H3,(H,26,28).
What are the key properties of 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole?
5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole has a molecular weight of 446.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-pyridinyl)-3-[1-(3,4,5-trimethoxyphenyl)triazol-4-yl]-1H-indazole is sourced from PubChem (CID 170649080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).