7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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

C21H30F2N6O3 — CID 130418646

About 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 130418646) has the molecular formula C21H30F2N6O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 Name: 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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: 130418646
• Molecular Formula: C21H30F2N6O3
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.23
• IUPAC Name: 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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
• SMILES: CN(C)C[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C21H30F2N6O3/c1-20(2)31-17-15(9-28-10-21(22,23)7-12(28)8-27(3)4)30-16(18(17)32-20)13-5-6-14-19(24)25-11-26-29(13)14/h5-6,11-12,15-18H,7-10H2,1-4H3,(H2,24,25,26)/t12-,15+,16-,17+,18-/m0/s1
• InChIKey: DDQGEDNMZZQFEO-BDISVTLVSA-N
• XLogP: 1.54
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 130418646) is 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 CN(C)C[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 DDQGEDNMZZQFEO-BDISVTLVSA-N. The full InChI is InChI=1S/C21H30F2N6O3/c1-20(2)31-17-15(9-28-10-21(22,23)7-12(28)8-27(3)4)30-16(18(17)32-20)13-5-6-14-19(24)25-11-26-29(13)14/h5-6,11-12,15-18H,7-10H2,1-4H3,(H2,24,25,26)/t12-,15+,16-,17+,18-/m0/s1.

What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 452.51 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4S,6R,6aR)-6-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-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 130418646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).