2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C28H26F2N8O3S — CID 56658056

IUPAC2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C28H26F2N8O3S/c1-16-9-25(35-34-16)32-27-22-3-2-8-38(22)36-28(33-27)42-21-6-4-19(5-7-21)31-26(40)15-37-13-23(39)24(14-37)41-20-11-17(29)10-18(30)12-20/h2-12,23-24,39H,13-15H2,1H3,(H,31,40)(H2,32,33,34,35,36)/t23-,24-/m0/s1
InChIKeyNLXAJRNAHYRPPY-ZEQRLZLVSA-N
MW592.63 g/mol
LogP4.00
Rot. Bonds9

About 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (PubChem CID 56658056) has the molecular formula C28H26F2N8O3S and a molecular weight of 592.63 g/mol. Its IUPAC name is 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
PubChem CID56658056
Molecular FormulaC28H26F2N8O3S
Molecular Weight592.63 g/mol
Exact Mass592.18
IUPAC Name2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C28H26F2N8O3S/c1-16-9-25(35-34-16)32-27-22-3-2-8-38(22)36-28(33-27)42-21-6-4-19(5-7-21)31-26(40)15-37-13-23(39)24(14-37)41-20-11-17(29)10-18(30)12-20/h2-12,23-24,39H,13-15H2,1H3,(H,31,40)(H2,32,33,34,35,36)/t23-,24-/m0/s1
InChIKeyNLXAJRNAHYRPPY-ZEQRLZLVSA-N
XLogP4.00
TPSA132.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.63
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[(3R,4S)-3-(4-fluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 123392300
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-morpholin-4-ylacetamide
CID 56678647
2-[(3R)-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 53340563
tert-butyl N-[(3R)-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidin-3-yl]carbamate
CID 53339082
2-[(2S)-2-(hydroxymethyl)azetidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 53340334
2-[(3S)-3-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 67376079
2-[(2R,4R)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 56675311
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 67300241
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]-2-[(3R)-3-(morpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 57384258
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 53340809
1-[2-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylanilino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67293923
2-[(3R)-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)pyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide
CID 67294162

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide (CID 56658056) is 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](Oc5cc(F)cc(F)c5)[C@@H](O)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
The InChIKey is NLXAJRNAHYRPPY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H26F2N8O3S/c1-16-9-25(35-34-16)32-27-22-3-2-8-38(22)36-28(33-27)42-21-6-4-19(5-7-21)31-26(40)15-37-13-23(39)24(14-37)41-20-11-17(29)10-18(30)12-20/h2-12,23-24,39H,13-15H2,1H3,(H,31,40)(H2,32,33,34,35,36)/t23-,24-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide?
2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 592.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-(3,5-difluorophenoxy)-4-hydroxypyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 56658056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).