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

C24H35F2N5O3S — CID 130418640

IUPAC2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
SMILESC=C[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)C[C@H]2CN(C)C)O[C@H]1c1ccc2c(SC)ncnn12
InChIInChI=1S/C24H35F2N5O3S/c1-7-16-20(17-8-9-18-22(35-6)27-14-28-31(17)18)33-19(21(16)34-23(2,3)32)12-30-13-24(25,26)10-15(30)11-29(4)5/h7-9,14-16,19-21,32H,1,10-13H2,2-6H3/t15-,16-,19+,20+,21-/m0/s1
InChIKeyNFJAUVUDMRPSOO-KHDMTIDOSA-N
MW511.64 g/mol
LogP3.08
Rot. Bonds9

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

2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (PubChem CID 130418640) has the molecular formula C24H35F2N5O3S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
PubChem CID130418640
Molecular FormulaC24H35F2N5O3S
Molecular Weight511.64 g/mol
Exact Mass511.24
IUPAC Name2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
SMILESC=C[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)C[C@H]2CN(C)C)O[C@H]1c1ccc2c(SC)ncnn12
InChIInChI=1S/C24H35F2N5O3S/c1-7-16-20(17-8-9-18-22(35-6)27-14-28-31(17)18)33-19(21(16)34-23(2,3)32)12-30-13-24(25,26)10-15(30)11-29(4)5/h7-9,14-16,19-21,32H,1,10-13H2,2-6H3/t15-,16-,19+,20+,21-/m0/s1
InChIKeyNFJAUVUDMRPSOO-KHDMTIDOSA-N
XLogP3.08
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (CID 130418640) is 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol is C=C[C@@H]1[C@H](OC(C)(C)O)[C@@H](CN2CC(F)(F)C[C@H]2CN(C)C)O[C@H]1c1ccc2c(SC)ncnn12.
What is the InChIKey of 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The InChIKey is NFJAUVUDMRPSOO-KHDMTIDOSA-N. The full InChI is InChI=1S/C24H35F2N5O3S/c1-7-16-20(17-8-9-18-22(35-6)27-14-28-31(17)18)33-19(21(16)34-23(2,3)32)12-30-13-24(25,26)10-15(30)11-29(4)5/h7-9,14-16,19-21,32H,1,10-13H2,2-6H3/t15-,16-,19+,20+,21-/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol has a molecular weight of 511.64 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R)-2-[[(2S)-2-[(dimethylamino)methyl]-4,4-difluoropyrrolidin-1-yl]methyl]-4-ethenyl-5-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).