2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile

C25H35F2N7O3 — CID 130418665

IUPAC2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CC#N)CC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C25H35F2N7O3/c1-16-20(17-4-5-18-22(29)30-15-31-34(17)18)36-19(21(16)37-23(2,3)35)12-33-14-25(26,27)13-24(33)6-9-32(10-7-24)11-8-28/h4-5,15-16,19-21,35H,6-7,9-14H2,1-3H3,(H2,29,30,31)/t16-,19+,20+,21-/m0/s1
InChIKeyOEYWHYCURICAKI-ZXNZYJFHSA-N
MW519.60 g/mol
LogP2.20
Rot. Bonds6

About 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile

2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile (PubChem CID 130418665) has the molecular formula C25H35F2N7O3 and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
PubChem CID130418665
Molecular FormulaC25H35F2N7O3
Molecular Weight519.60 g/mol
Exact Mass519.28
IUPAC Name2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CC#N)CC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C25H35F2N7O3/c1-16-20(17-4-5-18-22(29)30-15-31-34(17)18)36-19(21(16)37-23(2,3)35)12-33-14-25(26,27)13-24(33)6-9-32(10-7-24)11-8-28/h4-5,15-16,19-21,35H,6-7,9-14H2,1-3H3,(H2,29,30,31)/t16-,19+,20+,21-/m0/s1
InChIKeyOEYWHYCURICAKI-ZXNZYJFHSA-N
XLogP2.20
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The IUPAC name of 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile (CID 130418665) is 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile.
What is the SMILES notation for 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The canonical SMILES for 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile is C[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)CC23CCN(CC#N)CC3)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The InChIKey is OEYWHYCURICAKI-ZXNZYJFHSA-N. The full InChI is InChI=1S/C25H35F2N7O3/c1-16-20(17-4-5-18-22(29)30-15-31-34(17)18)36-19(21(16)37-23(2,3)35)12-33-14-25(26,27)13-24(33)6-9-32(10-7-24)11-8-28/h4-5,15-16,19-21,35H,6-7,9-14H2,1-3H3,(H2,29,30,31)/t16-,19+,20+,21-/m0/s1.
What are the key properties of 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile has a molecular weight of 519.60 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2R,3S,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-(2-hydroxypropan-2-yloxy)-4-methyloxolan-2-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile is sourced from PubChem (CID 130418665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).