7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline

C28H26FN7O — CID 170648910

IUPAC7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc4c(c3)CNCC4)nn1)nn2C1CCCCO1
InChIInChI=1S/C28H26FN7O/c29-28-22(4-3-11-31-28)19-7-9-25-23(15-19)27(33-36(25)26-5-1-2-13-37-26)24-17-35(34-32-24)21-8-6-18-10-12-30-16-20(18)14-21/h3-4,6-9,11,14-15,17,26,30H,1-2,5,10,12-13,16H2
InChIKeyDUZSTTTXCJBYGH-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.83
Rot. Bonds4

About 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline

7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 170648910) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID170648910
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc4c(c3)CNCC4)nn1)nn2C1CCCCO1
InChIInChI=1S/C28H26FN7O/c29-28-22(4-3-11-31-28)19-7-9-25-23(15-19)27(33-36(25)26-5-1-2-13-37-26)24-17-35(34-32-24)21-8-6-18-10-12-30-16-20(18)14-21/h3-4,6-9,11,14-15,17,26,30H,1-2,5,10,12-13,16H2
InChIKeyDUZSTTTXCJBYGH-UHFFFAOYSA-N
XLogP4.83
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.83
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

4-(2,6-difluoro-4-(3-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)quinoxalin-5-yl)benzyl)morpholine
CID 46398810
N-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]-6-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyridin-3-amine
CID 142509033
4-[[2,6-Difluoro-4-[3-(1-piperidin-1-ium-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholin-4-ium
CID 72200117
1-[(1S)-1-(4-fluorophenyl)ethyl]-8-(1-methylpyrazol-4-yl)triazolo[4,5-c]quinoline
CID 137634638
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
8-[5-(difluoromethyl)-3-pyridinyl]-1-(oxan-4-yl)-2H-pyrazolo[3,4-c]quinoline
CID 164624259
4-(3,3-dimethyl-6-(4-morpholinyl)-2,3-dihydro-1H-pyrrolo[3,2-b]-pyridin-1-yl)-5,7-difluoro-2-(1H-indol-4-yl)-3-methylquinoline
CID 50939732
1'-(7-fluoro-3-methyl-2-(2-pyridinyl)-4-quinolinyl)-6'-(1H-pyrazol-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
CID 67285098
6-(1-ethyl-3-methylpyrazol-4-yl)-4-methyl-2-(3-methyl-1H-indol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine
CID 91618189
US10435405, Example 90
CID 134327739
US10435405, Example 98
CID 134327774

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]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline (CID 170648910) is 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline is Fc1ncccc1-c1ccc2c(c1)c(-c1cn(-c3ccc4c(c3)CNCC4)nn1)nn2C1CCCCO1.
What is the InChIKey of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DUZSTTTXCJBYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O/c29-28-22(4-3-11-31-28)19-7-9-25-23(15-19)27(33-36(25)26-5-1-2-13-37-26)24-17-35(34-32-24)21-8-6-18-10-12-30-16-20(18)14-21/h3-4,6-9,11,14-15,17,26,30H,1-2,5,10,12-13,16H2.
What are the key properties of 7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline?
7-[4-[5-(2-fluoro-3-pyridinyl)-1-(oxan-2-yl)indazol-3-yl]triazol-1-yl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 495.56 g/mol, XLogP of 4.83, 4 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]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 170648910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).