2-[(3R)-3-tert-butylsulfanylpyrrolidin-1-yl]-N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]acetamide

C26H32N8OS2 — CID 53340448

IUPAC2-[(3R)-3-tert-butylsulfanylpyrrolidin-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)CN4CC[C@@H](SC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C26H32N8OS2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)36-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)37-26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-/m1/s1
InChIKeyAQWZLYAQFVYJLC-HXUWFJFHSA-N
MW536.73 g/mol
LogP5.20
Rot. Bonds8

About 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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 53340448) has the molecular formula C26H32N8OS2 and a molecular weight of 536.73 g/mol. Its IUPAC name is 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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 CID53340448
Molecular FormulaC26H32N8OS2
Molecular Weight536.73 g/mol
Exact Mass536.21
IUPAC Name2-[(3R)-3-tert-butylsulfanylpyrrolidin-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)CN4CC[C@@H](SC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C26H32N8OS2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)36-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)37-26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-/m1/s1
InChIKeyAQWZLYAQFVYJLC-HXUWFJFHSA-N
XLogP5.20
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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 53340448) is 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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)CN4CC[C@@H](SC(C)(C)C)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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 AQWZLYAQFVYJLC-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H32N8OS2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)36-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)37-26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-/m1/s1.
What are the key properties of 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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-[(3R)-3-tert-butylsulfanylpyrrolidin-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 536.73 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-tert-butylsulfanylpyrrolidin-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 53340448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).