2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine

C23H33F2N5O3S — CID 130418613

IUPAC2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C23H33F2N5O3S/c1-22(2)32-19-17(11-29-12-23(24,25)10-14(29)8-9-28(3)4)31-18(20(19)33-22)15-6-7-16-21(34-5)26-13-27-30(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyWUKPVNKGINJRAE-QSWMPLQWSA-N
MW497.61 g/mol
LogP3.07
Rot. Bonds7

About 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine

2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine (PubChem CID 130418613) has the molecular formula C23H33F2N5O3S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine
PubChem CID130418613
Molecular FormulaC23H33F2N5O3S
Molecular Weight497.61 g/mol
Exact Mass497.23
IUPAC Name2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C23H33F2N5O3S/c1-22(2)32-19-17(11-29-12-23(24,25)10-14(29)8-9-28(3)4)31-18(20(19)33-22)15-6-7-16-21(34-5)26-13-27-30(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3/t14-,17-,18+,19-,20+/m1/s1
InChIKeyWUKPVNKGINJRAE-QSWMPLQWSA-N
XLogP3.07
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine 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-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine (CID 130418613) is 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12.
What is the InChIKey of 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine?
The InChIKey is WUKPVNKGINJRAE-QSWMPLQWSA-N. The full InChI is InChI=1S/C23H33F2N5O3S/c1-22(2)32-19-17(11-29-12-23(24,25)10-14(29)8-9-28(3)4)31-18(20(19)33-22)15-6-7-16-21(34-5)26-13-27-30(15)16/h6-7,13-14,17-20H,8-12H2,1-5H3/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine?
2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine has a molecular weight of 497.61 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[[(3aS,4S,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 130418613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).