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

C20H20FN9OS — CID 58277551

IUPAC1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
SMILESO=C(Cc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20FN9OS/c21-12-6-15(16(31)8-18-22-10-23-32-18)29(9-12)20-25-19(14-2-1-5-30(14)28-20)24-17-7-13(26-27-17)11-3-4-11/h1-2,5,7,10-12,15H,3-4,6,8-9H2,(H2,24,25,26,27,28)/t12-,15-/m0/s1
InChIKeyROZOAZNVCZRWPU-WFASDCNBSA-N
MW453.51 g/mol
LogP2.65
Rot. Bonds7

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

1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone (PubChem CID 58277551) has the molecular formula C20H20FN9OS and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
PubChem CID58277551
Molecular FormulaC20H20FN9OS
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone
SMILESO=C(Cc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1
InChIInChI=1S/C20H20FN9OS/c21-12-6-15(16(31)8-18-22-10-23-32-18)29(9-12)20-25-19(14-2-1-5-30(14)28-20)24-17-7-13(26-27-17)11-3-4-11/h1-2,5,7,10-12,15H,3-4,6,8-9H2,(H2,24,25,26,27,28)/t12-,15-/m0/s1
InChIKeyROZOAZNVCZRWPU-WFASDCNBSA-N
XLogP2.65
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone (CID 58277551) is 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone is O=C(Cc1ncns1)[C@@H]1C[C@H](F)CN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1.
What is the InChIKey of 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
The InChIKey is ROZOAZNVCZRWPU-WFASDCNBSA-N. The full InChI is InChI=1S/C20H20FN9OS/c21-12-6-15(16(31)8-18-22-10-23-32-18)29(9-12)20-25-19(14-2-1-5-30(14)28-20)24-17-7-13(26-27-17)11-3-4-11/h1-2,5,7,10-12,15H,3-4,6,8-9H2,(H2,24,25,26,27,28)/t12-,15-/m0/s1.
What are the key properties of 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone?
1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone has a molecular weight of 453.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoropyrrolidin-2-yl]-2-(1,2,4-thiadiazol-5-yl)ethanone is sourced from PubChem (CID 58277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).