1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one

C27H28FN5O3 — CID 160704472

IUPAC1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CC(C5COC5)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C27H28FN5O3/c1-17(28)36-25-6-4-3-5-19(25)14-33-24-9-18(7-8-23(24)26(34)31(33)2)20-10-29-27(30-11-20)32-12-21(13-32)22-15-35-16-22/h3-11,17,21-22H,12-16H2,1-2H3
InChIKeyZQLJBOHKPNJSIG-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.62
Rot. Bonds7

About 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one

1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one (PubChem CID 160704472) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
PubChem CID160704472
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CC(C5COC5)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C27H28FN5O3/c1-17(28)36-25-6-4-3-5-19(25)14-33-24-9-18(7-8-23(24)26(34)31(33)2)20-10-29-27(30-11-20)32-12-21(13-32)22-15-35-16-22/h3-11,17,21-22H,12-16H2,1-2H3
InChIKeyZQLJBOHKPNJSIG-UHFFFAOYSA-N
XLogP3.62
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3,3-Difluoroazetidin-1-yl)-[4-[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-5-yl]phenyl]methanone
CID 71457626
1-[[2-(difluoromethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,2-dimethylindol-3-one
CID 162672319
[1-[5-(2-Fluoro-6-methoxy-phenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659798
[1-[5-(2-Fluoro-phenoxy)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118660251
[1-[5-(2-Methoxyphenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 118659950
(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617331
[5-Methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 70083791
morpholin-4-yl-[1-[5-[2-(trifluoromethoxy)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,1'-cyclopropane]-6-yl]methanone
CID 118660009
(1S)-1-[2-(difluoromethoxy)phenyl]-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617046
(1R)-1-[2-(difluoromethoxy)phenyl]-8-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617074
1-[2-(difluoromethoxy)phenyl]-8-[2-(3-methoxypropylamino)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617095
1-[2-(difluoromethoxy)phenyl]-8-[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617104

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one (CID 160704472) is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CC(C5COC5)C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one?
The InChIKey is ZQLJBOHKPNJSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-17(28)36-25-6-4-3-5-19(25)14-33-24-9-18(7-8-23(24)26(34)31(33)2)20-10-29-27(30-11-20)32-12-21(13-32)22-15-35-16-22/h3-11,17,21-22H,12-16H2,1-2H3.
What are the key properties of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one?
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one has a molecular weight of 489.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[3-(oxetan-3-yl)azetidin-1-yl]pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 160704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).