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

C24H31F2N7O3 — CID 130418658

IUPAC2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCN(CC#N)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C24H31F2N7O3/c1-22(2)35-19-17(11-32-13-24(25,26)12-23(32)5-8-31(9-6-23)10-7-27)34-18(20(19)36-22)15-3-4-16-21(28)29-14-30-33(15)16/h3-4,14,17-20H,5-6,8-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1
InChIKeyCICMCUJQASSFKG-WCIQWLHISA-N
MW503.55 g/mol
LogP1.97
Rot. Bonds4

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

2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile (PubChem CID 130418658) has the molecular formula C24H31F2N7O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
PubChem CID130418658
Molecular FormulaC24H31F2N7O3
Molecular Weight503.55 g/mol
Exact Mass503.25
IUPAC Name2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCN(CC#N)CC3)O[C@H]2c1ccc2c(N)ncnn12
InChIInChI=1S/C24H31F2N7O3/c1-22(2)35-19-17(11-32-13-24(25,26)12-23(32)5-8-31(9-6-23)10-7-27)34-18(20(19)36-22)15-3-4-16-21(28)29-14-30-33(15)16/h3-4,14,17-20H,5-6,8-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1
InChIKeyCICMCUJQASSFKG-WCIQWLHISA-N
XLogP1.97
TPSA114.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The IUPAC name of 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile (CID 130418658) is 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile.
What is the SMILES notation for 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The canonical SMILES for 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CN1CC(F)(F)CC13CCN(CC#N)CC3)O[C@H]2c1ccc2c(N)ncnn12.
What is the InChIKey of 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
The InChIKey is CICMCUJQASSFKG-WCIQWLHISA-N. The full InChI is InChI=1S/C24H31F2N7O3/c1-22(2)35-19-17(11-32-13-24(25,26)12-23(32)5-8-31(9-6-23)10-7-27)34-18(20(19)36-22)15-3-4-16-21(28)29-14-30-33(15)16/h3-4,14,17-20H,5-6,8-13H2,1-2H3,(H2,28,29,30)/t17-,18+,19-,20+/m1/s1.
What are the key properties of 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile?
2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile has a molecular weight of 503.55 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3,3-difluoro-1,8-diazaspiro[4.5]decan-8-yl]acetonitrile is sourced from PubChem (CID 130418658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).