7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C22H30F2N6O3 — CID 130418816

IUPAC7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C22H30F2N6O3/c1-20(2)32-17-15(9-29-11-22(23,24)10-21(29)5-7-26-8-6-21)31-16(18(17)33-20)13-3-4-14-19(25)27-12-28-30(13)14/h3-4,12,15-18,26H,5-11H2,1-2H3,(H2,25,27,28)/t15-,16+,17-,18+/m1/s1
InChIKeyFYZYXISTPDGOGJ-XDNAFOTISA-N
MW464.52 g/mol
LogP1.73
Rot. Bonds3

About 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130418816) has the molecular formula C22H30F2N6O3 and a molecular weight of 464.52 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130418816
Molecular FormulaC22H30F2N6O3
Molecular Weight464.52 g/mol
Exact Mass464.23
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C22H30F2N6O3/c1-20(2)32-17-15(9-29-11-22(23,24)10-21(29)5-7-26-8-6-21)31-16(18(17)33-20)13-3-4-14-19(25)27-12-28-30(13)14/h3-4,12,15-18,26H,5-11H2,1-2H3,(H2,25,27,28)/t15-,16+,17-,18+/m1/s1
InChIKeyFYZYXISTPDGOGJ-XDNAFOTISA-N
XLogP1.73
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 162741447
(2R,3S,4R,5R)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 74222471
7-[(4aR,6R,7S,7aS)-7-amino-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90129500
(2R,3S,4R,5S)-4-amino-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 131635738
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 51040490
(3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2,4-dimethyloxolan-3-ol
CID 68058164
7-[(4aR,7S,7aR)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 68058510
7-[(3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69180081
7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69180085
7-[(3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69262737
7-[(2S,3S,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69263523
7-[(3R,4R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-2-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 69264266

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130418816) is 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCNCC3)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FYZYXISTPDGOGJ-XDNAFOTISA-N. The full InChI is InChI=1S/C22H30F2N6O3/c1-20(2)32-17-15(9-29-11-22(23,24)10-21(29)5-7-26-8-6-21)31-16(18(17)33-20)13-3-4-14-19(25)27-12-28-30(13)14/h3-4,12,15-18,26H,5-11H2,1-2H3,(H2,25,27,28)/t15-,16+,17-,18+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 464.52 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130418816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).