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

C22H32F2N6O3 — CID 130418651

IUPAC7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H32F2N6O3/c1-21(2)32-18-16(10-29-11-22(23,24)9-13(29)7-8-28(3)4)31-17(19(18)33-21)14-5-6-15-20(25)26-12-27-30(14)15/h5-6,12-13,16-19H,7-11H2,1-4H3,(H2,25,26,27)/t13-,16-,17+,18-,19+/m1/s1
InChIKeyKMYOYPLODKRCKH-SFKBXODTSA-N
MW466.53 g/mol
LogP1.93
Rot. Bonds6

About 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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-[[(2R)-2-[2-(dimethylamino)ethyl]-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 130418651) has the molecular formula C22H32F2N6O3 and a molecular weight of 466.53 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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 Name7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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 CID130418651
Molecular FormulaC22H32F2N6O3
Molecular Weight466.53 g/mol
Exact Mass466.25
IUPAC Name7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CC[C@@H]1CC(F)(F)CN1C[C@H]1O[C@@H](c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H32F2N6O3/c1-21(2)32-18-16(10-29-11-22(23,24)9-13(29)7-8-28(3)4)31-17(19(18)33-21)14-5-6-15-20(25)26-12-27-30(14)15/h5-6,12-13,16-19H,7-11H2,1-4H3,(H2,25,26,27)/t13-,16-,17+,18-,19+/m1/s1
InChIKeyKMYOYPLODKRCKH-SFKBXODTSA-N
XLogP1.93
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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-[[(2R)-2-[2-(dimethylamino)ethyl]-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 130418651) is 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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-[[(2R)-2-[2-(dimethylamino)ethyl]-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-[[(2R)-2-[2-(dimethylamino)ethyl]-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)CC[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-[[(2R)-2-[2-(dimethylamino)ethyl]-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 KMYOYPLODKRCKH-SFKBXODTSA-N. The full InChI is InChI=1S/C22H32F2N6O3/c1-21(2)32-18-16(10-29-11-22(23,24)9-13(29)7-8-28(3)4)31-17(19(18)33-21)14-5-6-15-20(25)26-12-27-30(14)15/h5-6,12-13,16-19H,7-11H2,1-4H3,(H2,25,26,27)/t13-,16-,17+,18-,19+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-[[(2R)-2-[2-(dimethylamino)ethyl]-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-[[(2R)-2-[2-(dimethylamino)ethyl]-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 466.53 g/mol, XLogP of 1.93, 6 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-[[(2R)-2-[2-(dimethylamino)ethyl]-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 130418651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).