2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol

C24H37F2N5O3S — CID 130418643

IUPAC2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@@H](C)[C@H]3OC(C)(C)O)ccc12
InChIInChI=1S/C24H37F2N5O3S/c1-15-19(12-30-13-24(25,26)11-16(30)9-10-29(4)5)33-21(20(15)34-23(2,3)32)17-7-8-18-22(35-6)27-14-28-31(17)18/h7-8,14-16,19-21,32H,9-13H2,1-6H3/t15-,16-,19-,20-,21+/m1/s1
InChIKeyFJKZYTPWQBMHSR-VQDSBOJYSA-N
MW513.66 g/mol
LogP3.30
Rot. Bonds9

About 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol

2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (PubChem CID 130418643) has the molecular formula C24H37F2N5O3S and a molecular weight of 513.66 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
PubChem CID130418643
Molecular FormulaC24H37F2N5O3S
Molecular Weight513.66 g/mol
Exact Mass513.26
IUPAC Name2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
SMILESCSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@@H](C)[C@H]3OC(C)(C)O)ccc12
InChIInChI=1S/C24H37F2N5O3S/c1-15-19(12-30-13-24(25,26)11-16(30)9-10-29(4)5)33-21(20(15)34-23(2,3)32)17-7-8-18-22(35-6)27-14-28-31(17)18/h7-8,14-16,19-21,32H,9-13H2,1-6H3/t15-,16-,19-,20-,21+/m1/s1
InChIKeyFJKZYTPWQBMHSR-VQDSBOJYSA-N
XLogP3.30
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (CID 130418643) is 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol is CSc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN(C)C)[C@@H](C)[C@H]3OC(C)(C)O)ccc12.
What is the InChIKey of 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The InChIKey is FJKZYTPWQBMHSR-VQDSBOJYSA-N. The full InChI is InChI=1S/C24H37F2N5O3S/c1-15-19(12-30-13-24(25,26)11-16(30)9-10-29(4)5)33-21(20(15)34-23(2,3)32)17-7-8-18-22(35-6)27-14-28-31(17)18/h7-8,14-16,19-21,32H,9-13H2,1-6H3/t15-,16-,19-,20-,21+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol has a molecular weight of 513.66 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-5-[[(2R)-2-[2-(dimethylamino)ethyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-methyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).