7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol

C30H41F3N6O3 — CID 145365080

IUPAC7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnn2c([C@H]3CC[C@@H](CN4CC(F)(F)CC45CCN(CCc4ccc(F)cc4)CC5)O3)ccc12
InChIInChI=1S/C27H33F3N6O.C3H8O2/c28-20-3-1-19(2-4-20)9-12-34-13-10-26(11-14-34)16-27(29,30)17-35(26)15-21-5-8-24(37-21)22-6-7-23-25(31)32-18-33-36(22)23;1-3(2,4)5/h1-4,6-7,18,21,24H,5,8-17H2,(H2,31,32,33);4-5H,1-2H3/t21-,24+;/m0./s1
InChIKeyZRFBUNSMOBCEBU-NXCGSPNESA-N
MW590.69 g/mol
LogP3.80
Rot. Bonds6

About 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol

7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol (PubChem CID 145365080) has the molecular formula C30H41F3N6O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol.

Molecular Properties

Compound Name7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
PubChem CID145365080
Molecular FormulaC30H41F3N6O3
Molecular Weight590.69 g/mol
Exact Mass590.32
IUPAC Name7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
SMILESCC(C)(O)O.Nc1ncnn2c([C@H]3CC[C@@H](CN4CC(F)(F)CC45CCN(CCc4ccc(F)cc4)CC5)O3)ccc12
InChIInChI=1S/C27H33F3N6O.C3H8O2/c28-20-3-1-19(2-4-20)9-12-34-13-10-26(11-14-34)16-27(29,30)17-35(26)15-21-5-8-24(37-21)22-6-7-23-25(31)32-18-33-36(22)23;1-3(2,4)5/h1-4,6-7,18,21,24H,5,8-17H2,(H2,31,32,33);4-5H,1-2H3/t21-,24+;/m0./s1
InChIKeyZRFBUNSMOBCEBU-NXCGSPNESA-N
XLogP3.80
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418984
7-[(2R,5S)-5-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropiperidin-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542769
7-[(2R,5S)-5-[[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365083
7-[(5S)-5-(5-oxa-2,8-diazaspiro[3.5]nonan-8-ylmethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 156542934
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
N-[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl]naphthalene-2-sulfinamide;propane-2,2-diol
CID 170601299
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl cyclopentyl carbonate
CID 172567768
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphite;ethane
CID 167477584
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) carbonate;formonitrile
CID 169174217
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-ethylbutyl carbonate;3,3-dimethylpentanedioic acid;formonitrile
CID 172567826
cyclobutyl 2-[[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 166919732
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
CID 170228106

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The IUPAC name of 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol (CID 145365080) is 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol.
What is the SMILES notation for 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The canonical SMILES for 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol is CC(C)(O)O.Nc1ncnn2c([C@H]3CC[C@@H](CN4CC(F)(F)CC45CCN(CCc4ccc(F)cc4)CC5)O3)ccc12.
What is the InChIKey of 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
The InChIKey is ZRFBUNSMOBCEBU-NXCGSPNESA-N. The full InChI is InChI=1S/C27H33F3N6O.C3H8O2/c28-20-3-1-19(2-4-20)9-12-34-13-10-26(11-14-34)16-27(29,30)17-35(26)15-21-5-8-24(37-21)22-6-7-23-25(31)32-18-33-36(22)23;1-3(2,4)5/h1-4,6-7,18,21,24H,5,8-17H2,(H2,31,32,33);4-5H,1-2H3/t21-,24+;/m0./s1.
What are the key properties of 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol?
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol has a molecular weight of 590.69 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol is sourced from PubChem (CID 145365080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).