5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

C26H16F3N7O — CID 163362533

IUPAC5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESFC(F)(F)Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C26H16F3N7O/c27-26(28,29)37-21-5-3-17-14-36(15-19(17)12-21)25-31-10-8-23(34-25)24-30-9-7-20(33-24)4-1-16-2-6-22-18(11-16)13-32-35-22/h2-3,5-13H,14-15H2,(H,32,35)
InChIKeyUGZCLACWTNDHAH-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.63
Rot. Bonds3

About 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 163362533) has the molecular formula C26H16F3N7O and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
PubChem CID163362533
Molecular FormulaC26H16F3N7O
Molecular Weight499.46 g/mol
Exact Mass499.14
IUPAC Name5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESFC(F)(F)Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C26H16F3N7O/c27-26(28,29)37-21-5-3-17-14-36(15-19(17)12-21)25-31-10-8-23(34-25)24-30-9-7-20(33-24)4-1-16-2-6-22-18(11-16)13-32-35-22/h2-3,5-13H,14-15H2,(H,32,35)
InChIKeyUGZCLACWTNDHAH-UHFFFAOYSA-N
XLogP4.63
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590025
N'-[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]-N-methylethane-1,2-diamine
CID 155590126
5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole;6-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]isoquinolin-1-amine;5-methoxy-2-[4-[4-[2-(1H-pyrazol-4-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole;5-methoxy-2-[4-[4-(2-pyridin-4-ylethynyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole
CID 167585458
5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 164941745
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590077
tert-butyl 5-[2-[2-[2-[6-[2-(dimethylamino)-2-oxoethoxy]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazole-1-carboxylate;deuterioethane;2-[[2-[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetaldehyde
CID 167697757
6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline
CID 155590013
2-[4-(4-bromopyrimidin-2-yl)pyrimidin-2-yl]-5-methoxy-1,3-dihydroisoindole;methyl 4-ethynylbenzoate;methyl 4-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]benzoate
CID 167620383
4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
CID 162683464
N-[dideuterio(pyridin-2-yl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683347
(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 162683266
ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate
CID 172802400

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The IUPAC name of 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 163362533) is 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.
What is the SMILES notation for 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The canonical SMILES for 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is FC(F)(F)Oc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5[nH]ncc5c4)n3)n1)C2.
What is the InChIKey of 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The InChIKey is UGZCLACWTNDHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N7O/c27-26(28,29)37-21-5-3-17-14-36(15-19(17)12-21)25-31-10-8-23(34-25)24-30-9-7-20(33-24)4-1-16-2-6-22-18(11-16)13-32-35-22/h2-3,5-13H,14-15H2,(H,32,35).
What are the key properties of 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole has a molecular weight of 499.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 163362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).