2-[(3S,4S)-3-fluoro-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

C22H23FN8O2S — CID 53340687

IUPAC2-[(3S,4S)-3-fluoro-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](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O2S/c1-13-9-19(28-27-13)25-21-17-3-2-8-31(17)29-22(26-21)34-15-6-4-14(5-7-15)24-20(33)12-30-10-16(23)18(32)11-30/h2-9,16,18,32H,10-12H2,1H3,(H,24,33)(H2,25,26,27,28,29)/t16-,18-/m0/s1
InChIKeyMZKUHSLTLQVOKM-WMZOPIPTSA-N
MW482.55 g/mol
LogP2.61
Rot. Bonds7

About 2-[(3S,4S)-3-fluoro-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-fluoro-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 53340687) has the molecular formula C22H23FN8O2S and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-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-fluoro-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 CID53340687
Molecular FormulaC22H23FN8O2S
Molecular Weight482.55 g/mol
Exact Mass482.16
IUPAC Name2-[(3S,4S)-3-fluoro-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](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
InChIInChI=1S/C22H23FN8O2S/c1-13-9-19(28-27-13)25-21-17-3-2-8-31(17)29-22(26-21)34-15-6-4-14(5-7-15)24-20(33)12-30-10-16(23)18(32)11-30/h2-9,16,18,32H,10-12H2,1H3,(H,24,33)(H2,25,26,27,28,29)/t16-,18-/m0/s1
InChIKeyMZKUHSLTLQVOKM-WMZOPIPTSA-N
XLogP2.61
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoro-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-fluoro-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 53340687) is 2-[(3S,4S)-3-fluoro-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-fluoro-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-fluoro-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](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1.
What is the InChIKey of 2-[(3S,4S)-3-fluoro-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 MZKUHSLTLQVOKM-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H23FN8O2S/c1-13-9-19(28-27-13)25-21-17-3-2-8-31(17)29-22(26-21)34-15-6-4-14(5-7-15)24-20(33)12-30-10-16(23)18(32)11-30/h2-9,16,18,32H,10-12H2,1H3,(H,24,33)(H2,25,26,27,28,29)/t16-,18-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-fluoro-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-fluoro-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 482.55 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-fluoro-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 53340687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).