1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone

C21H22FN9OS — CID 58277528

IUPAC1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
SMILESCC1(c2cc(Nc3nc(N4C[C@H](F)C[C@H]4C(=O)Cc4ncns4)nn4cccc34)n[nH]2)CC1
InChIInChI=1S/C21H22FN9OS/c1-21(4-5-21)16-9-17(28-27-16)25-19-13-3-2-6-31(13)29-20(26-19)30-10-12(22)7-14(30)15(32)8-18-23-11-24-33-18/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3,(H2,25,26,27,28,29)/t12-,14+/m1/s1
InChIKeyQACZUYRADHNIHB-OCCSQVGLSA-N
MW467.53 g/mol
LogP2.83
Rot. Bonds7

About 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone

1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone (PubChem CID 58277528) has the molecular formula C21H22FN9OS and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
PubChem CID58277528
Molecular FormulaC21H22FN9OS
Molecular Weight467.53 g/mol
Exact Mass467.17
IUPAC Name1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
SMILESCC1(c2cc(Nc3nc(N4C[C@H](F)C[C@H]4C(=O)Cc4ncns4)nn4cccc34)n[nH]2)CC1
InChIInChI=1S/C21H22FN9OS/c1-21(4-5-21)16-9-17(28-27-16)25-19-13-3-2-6-31(13)29-20(26-19)30-10-12(22)7-14(30)15(32)8-18-23-11-24-33-18/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3,(H2,25,26,27,28,29)/t12-,14+/m1/s1
InChIKeyQACZUYRADHNIHB-OCCSQVGLSA-N
XLogP2.83
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone (CID 58277528) is 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone is CC1(c2cc(Nc3nc(N4C[C@H](F)C[C@H]4C(=O)Cc4ncns4)nn4cccc34)n[nH]2)CC1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The InChIKey is QACZUYRADHNIHB-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H22FN9OS/c1-21(4-5-21)16-9-17(28-27-16)25-19-13-3-2-6-31(13)29-20(26-19)30-10-12(22)7-14(30)15(32)8-18-23-11-24-33-18/h2-3,6,9,11-12,14H,4-5,7-8,10H2,1H3,(H2,25,26,27,28,29)/t12-,14+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone has a molecular weight of 467.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-[4-[[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone is sourced from PubChem (CID 58277528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).