2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol

C27H39F2N5O4S — CID 130418641

IUPAC2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(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](c2ccc3c(SC)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCN1CCOCC1
InChIInChI=1S/C27H39F2N5O4S/c1-5-19-22(15-33-16-27(28,29)14-18(33)8-9-32-10-12-36-13-11-32)37-24(23(19)38-26(2,3)35)20-6-7-21-25(39-4)30-17-31-34(20)21/h5-7,17-19,22-24,35H,1,8-16H2,2-4H3/t18-,19-,22-,23-,24+/m1/s1
InChIKeyUANPCIINJUHTBH-UOBOAIMASA-N
MW567.70 g/mol
LogP3.24
Rot. Bonds10

About 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (PubChem CID 130418641) has the molecular formula C27H39F2N5O4S and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol
PubChem CID130418641
Molecular FormulaC27H39F2N5O4S
Molecular Weight567.70 g/mol
Exact Mass567.27
IUPAC Name2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(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](c2ccc3c(SC)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCN1CCOCC1
InChIInChI=1S/C27H39F2N5O4S/c1-5-19-22(15-33-16-27(28,29)14-18(33)8-9-32-10-12-36-13-11-32)37-24(23(19)38-26(2,3)35)20-6-7-21-25(39-4)30-17-31-34(20)21/h5-7,17-19,22-24,35H,1,8-16H2,2-4H3/t18-,19-,22-,23-,24+/m1/s1
InChIKeyUANPCIINJUHTBH-UOBOAIMASA-N
XLogP3.24
TPSA84.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol (CID 130418641) is 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(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](c2ccc3c(SC)ncnn23)O[C@@H]1CN1CC(F)(F)C[C@H]1CCN1CCOCC1.
What is the InChIKey of 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol?
The InChIKey is UANPCIINJUHTBH-UOBOAIMASA-N. The full InChI is InChI=1S/C27H39F2N5O4S/c1-5-19-22(15-33-16-27(28,29)14-18(33)8-9-32-10-12-36-13-11-32)37-24(23(19)38-26(2,3)35)20-6-7-21-25(39-4)30-17-31-34(20)21/h5-7,17-19,22-24,35H,1,8-16H2,2-4H3/t18-,19-,22-,23-,24+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-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)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol has a molecular weight of 567.70 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]-4-ethenyl-2-(4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).