1-[(2S)-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-dimethylmethanamine

C22H31F2N5O3S — CID 130418612

IUPAC1-[(2S)-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-dimethylmethanamine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C22H31F2N5O3S/c1-21(2)31-18-16(10-28-11-22(23,24)8-13(28)9-27(3)4)30-17(19(18)32-21)14-6-7-15-20(33-5)25-12-26-29(14)15/h6-7,12-13,16-19H,8-11H2,1-5H3/t13-,16+,17-,18+,19-/m0/s1
InChIKeyHGDLHFCQNUDZTP-OPWSAZDFSA-N
MW483.59 g/mol
LogP2.68
Rot. Bonds6

About 1-[(2S)-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-dimethylmethanamine

1-[(2S)-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-dimethylmethanamine (PubChem CID 130418612) has the molecular formula C22H31F2N5O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is 1-[(2S)-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-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S)-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-dimethylmethanamine
PubChem CID130418612
Molecular FormulaC22H31F2N5O3S
Molecular Weight483.59 g/mol
Exact Mass483.21
IUPAC Name1-[(2S)-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-dimethylmethanamine
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
InChIInChI=1S/C22H31F2N5O3S/c1-21(2)31-18-16(10-28-11-22(23,24)8-13(28)9-27(3)4)30-17(19(18)32-21)14-6-7-15-20(33-5)25-12-26-29(14)15/h6-7,12-13,16-19H,8-11H2,1-5H3/t13-,16+,17-,18+,19-/m0/s1
InChIKeyHGDLHFCQNUDZTP-OPWSAZDFSA-N
XLogP2.68
TPSA64.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(2S)-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-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-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-dimethylmethanamine?
The IUPAC name of 1-[(2S)-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-dimethylmethanamine (CID 130418612) is 1-[(2S)-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-dimethylmethanamine.
What is the SMILES notation for 1-[(2S)-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-dimethylmethanamine?
The canonical SMILES for 1-[(2S)-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-dimethylmethanamine is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CN(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12.
What is the InChIKey of 1-[(2S)-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-dimethylmethanamine?
The InChIKey is HGDLHFCQNUDZTP-OPWSAZDFSA-N. The full InChI is InChI=1S/C22H31F2N5O3S/c1-21(2)31-18-16(10-28-11-22(23,24)8-13(28)9-27(3)4)30-17(19(18)32-21)14-6-7-15-20(33-5)25-12-26-29(14)15/h6-7,12-13,16-19H,8-11H2,1-5H3/t13-,16+,17-,18+,19-/m0/s1.
What are the key properties of 1-[(2S)-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-dimethylmethanamine?
1-[(2S)-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-dimethylmethanamine has a molecular weight of 483.59 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-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-dimethylmethanamine is sourced from PubChem (CID 130418612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).