5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

C26H16F2N6 — CID 164941745

IUPAC5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
SMILESFc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(F)cc4C3)n2)c1
InChIInChI=1S/C26H16F2N6/c27-20-4-3-17-14-34(15-19(17)10-20)26-29-8-7-24(32-26)25-12-21(28)11-22(31-25)5-1-16-2-6-23-18(9-16)13-30-33-23/h2-4,6-13H,14-15H2,(H,30,33)
InChIKeyJYFXKUWSXZPNMM-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.61
Rot. Bonds2

About 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (PubChem CID 164941745) has the molecular formula C26H16F2N6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
PubChem CID164941745
Molecular FormulaC26H16F2N6
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
SMILESFc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(F)cc4C3)n2)c1
InChIInChI=1S/C26H16F2N6/c27-20-4-3-17-14-34(15-19(17)10-20)26-29-8-7-24(32-26)25-12-21(28)11-22(31-25)5-1-16-2-6-23-18(9-16)13-30-33-23/h2-4,6-13H,14-15H2,(H,30,33)
InChIKeyJYFXKUWSXZPNMM-UHFFFAOYSA-N
XLogP4.61
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[2-[5-(trifluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 163362533
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-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590025
2-chloro-4-(6-chloro-2-pyridinyl)pyrimidine;2-[4-(6-chloro-2-pyridinyl)pyrimidin-2-yl]-5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindole;5-ethynyl-1H-indazole;methane;5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-isoindole;5-[2-[6-[2-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
CID 167662627
5-[2-[2-[2-[4-(4-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
CID 155590077
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
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
4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]-N-(pyrimidin-2-ylmethyl)pyrimidin-2-amine
CID 162683464
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
N-[(2,3-difluorophenyl)methyl]-4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-amine
CID 162683473
1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole
CID 175737395
(2S)-1-[[4-[4-[2-(1H-indazol-5-yl)ethynyl]pyrimidin-2-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 162683266

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The IUPAC name of 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (CID 164941745) is 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.
What is the SMILES notation for 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The canonical SMILES for 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is Fc1cc(C#Cc2ccc3[nH]ncc3c2)nc(-c2ccnc(N3Cc4ccc(F)cc4C3)n2)c1.
What is the InChIKey of 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The InChIKey is JYFXKUWSXZPNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N6/c27-20-4-3-17-14-34(15-19(17)10-20)26-29-8-7-24(32-26)25-12-21(28)11-22(31-25)5-1-16-2-6-23-18(9-16)13-30-33-23/h2-4,6-13H,14-15H2,(H,30,33).
What are the key properties of 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole has a molecular weight of 450.45 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-fluoro-6-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is sourced from PubChem (CID 164941745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).