(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide

C51H79F4N11O5 — CID 145365110

About (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide

(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide (PubChem CID 145365110) has the molecular formula C51H79F4N11O5 and a molecular weight of 1002.26 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide
• PubChem CID: 145365110
• Molecular Formula: C51H79F4N11O5
• Molecular Weight: 1002.26 g/mol
• Exact Mass: 1001.62
• IUPAC Name: (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide
• SMILES: CCC.CO.CO.Nc1ncnn2c([C@H]3C[C@H](O)[C@@H](CN4CCCC45CCN(CCc4ccc(F)cc4)CC5)O3)ccc12.[H]/N=C(\N)c1ccc([C@H]2CC[C@@H](CN3C(C(F)(F)F)CCC34CCNCC4)O2)[nH]1
• InChI: InChI=1S/C27H35FN6O2.C19H28F3N5O.C3H8.2CH4O/c28-20-4-2-19(3-5-20)8-13-32-14-10-27(11-15-32)9-1-12-33(27)17-25-23(35)16-24(36-25)21-6-7-22-26(29)30-18-31-34(21)22;20-19(21,22)16-5-6-18(7-9-25-10-8-18)27(16)11-12-1-4-15(28-12)13-2-3-14(26-13)17(23)24;1-3-2;2*1-2/h2-7,18,23-25,35H,1,8-17H2,(H2,29,30,31);2-3,12,15-16,25-26H,1,4-11H2,(H3,23,24);3H2,1-2H3;2*2H,1H3/t23-,24+,25+;12-,15+,16?;;;/m00.../s1
• InChIKey: VGKOTTUSFLFNQG-BAJDKNTQSA-N
• XLogP: 6.12
• TPSA: 222.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1002.26
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide?

The IUPAC name of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide (CID 145365110) is (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide.

What is the SMILES notation for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide?

The canonical SMILES for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide is CCC.CO.CO.Nc1ncnn2c([C@H]3C[C@H](O)[C@@H](CN4CCCC45CCN(CCc4ccc(F)cc4)CC5)O3)ccc12.[H]/N=C(\N)c1ccc([C@H]2CC[C@@H](CN3C(C(F)(F)F)CCC34CCNCC4)O2)[nH]1.

What is the InChIKey of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide?

The InChIKey is VGKOTTUSFLFNQG-BAJDKNTQSA-N. The full InChI is InChI=1S/C27H35FN6O2.C19H28F3N5O.C3H8.2CH4O/c28-20-4-2-19(3-5-20)8-13-32-14-10-27(11-15-32)9-1-12-33(27)17-25-23(35)16-24(36-25)21-6-7-22-26(29)30-18-31-34(21)22;20-19(21,22)16-5-6-18(7-9-25-10-8-18)27(16)11-12-1-4-15(28-12)13-2-3-14(26-13)17(23)24;1-3-2;2*1-2/h2-7,18,23-25,35H,1,8-17H2,(H2,29,30,31);2-3,12,15-16,25-26H,1,4-11H2,(H3,23,24);3H2,1-2H3;2*2H,1H3/t23-,24+,25+;12-,15+,16?;;;/m00.../s1.

What are the key properties of (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide?

(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide has a molecular weight of 1002.26 g/mol, XLogP of 6.12, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide is sourced from PubChem (CID 145365110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).