1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone

C21H21FN8OS — CID 58277538

IUPAC1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H21FN8OS/c22-13-8-16(17(31)10-19-23-5-7-32-19)29(11-13)21-25-20(15-2-1-6-30(15)28-21)24-18-9-14(26-27-18)12-3-4-12/h1-2,5-7,9,12-13,16H,3-4,8,10-11H2,(H2,24,25,26,27,28)/t13-,16+/m1/s1
InChIKeyAUBREHXJLAJXQX-CJNGLKHVSA-N
MW452.52 g/mol
LogP3.26
Rot. Bonds7

About 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 58277538) has the molecular formula C21H21FN8OS and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID58277538
Molecular FormulaC21H21FN8OS
Molecular Weight452.52 g/mol
Exact Mass452.15
IUPAC Name1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C21H21FN8OS/c22-13-8-16(17(31)10-19-23-5-7-32-19)29(11-13)21-25-20(15-2-1-6-30(15)28-21)24-18-9-14(26-27-18)12-3-4-12/h1-2,5-7,9,12-13,16H,3-4,8,10-11H2,(H2,24,25,26,27,28)/t13-,16+/m1/s1
InChIKeyAUBREHXJLAJXQX-CJNGLKHVSA-N
XLogP3.26
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 58277538) is 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone is O=C(Cc1nccs1)[C@@H]1C[C@@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is AUBREHXJLAJXQX-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H21FN8OS/c22-13-8-16(17(31)10-19-23-5-7-32-19)29(11-13)21-25-20(15-2-1-6-30(15)28-21)24-18-9-14(26-27-18)12-3-4-12/h1-2,5-7,9,12-13,16H,3-4,8,10-11H2,(H2,24,25,26,27,28)/t13-,16+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 452.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58277538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).