(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol

C27H35FN6O3 — CID 130418851

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CCCC45CCN(CCc4ccc(F)cc4)CC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C27H35FN6O3/c28-19-4-2-18(3-5-19)8-13-32-14-10-27(11-15-32)9-1-12-33(27)16-22-23(35)24(36)25(37-22)20-6-7-21-26(29)30-17-31-34(20)21/h2-7,17,22-25,35-36H,1,8-16H2,(H2,29,30,31)/t22-,23-,24-,25+/m1/s1
InChIKeyDWHIMHCYXQNOQO-VPBXCIAMSA-N
MW510.61 g/mol
LogP1.79
Rot. Bonds6

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol (PubChem CID 130418851) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
PubChem CID130418851
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CCCC45CCN(CCc4ccc(F)cc4)CC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C27H35FN6O3/c28-19-4-2-18(3-5-19)8-13-32-14-10-27(11-15-32)9-1-12-33(27)16-22-23(35)24(36)25(37-22)20-6-7-21-26(29)30-17-31-34(20)21/h2-7,17,22-25,35-36H,1,8-16H2,(H2,29,30,31)/t22-,23-,24-,25+/m1/s1
InChIKeyDWHIMHCYXQNOQO-VPBXCIAMSA-N
XLogP1.79
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

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CID 58039217
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol (CID 130418851) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CN4CCCC45CCN(CCc4ccc(F)cc4)CC5)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The InChIKey is DWHIMHCYXQNOQO-VPBXCIAMSA-N. The full InChI is InChI=1S/C27H35FN6O3/c28-19-4-2-18(3-5-19)8-13-32-14-10-27(11-15-32)9-1-12-33(27)16-22-23(35)24(36)25(37-22)20-6-7-21-26(29)30-17-31-34(20)21/h2-7,17,22-25,35-36H,1,8-16H2,(H2,29,30,31)/t22-,23-,24-,25+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol has a molecular weight of 510.61 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).