[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate

C21H26N8O3 — CID 154616618

IUPAC[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C21H26N8O3/c1-13-3-2-6-28(13)21(31)32-16-5-4-15(8-16)17-9-18(27-26-17)25-19(30)7-14-10-22-20-23-12-24-29(20)11-14/h9-13,15-16H,2-8H2,1H3,(H2,25,26,27,30)/t13-,15-,16+/m0/s1
InChIKeyDFKIWZHPSTVGSR-CWRNSKLLSA-N
MW438.49 g/mol
LogP2.29
Rot. Bonds5

About [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate

[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate (PubChem CID 154616618) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate
PubChem CID154616618
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C21H26N8O3/c1-13-3-2-6-28(13)21(31)32-16-5-4-15(8-16)17-9-18(27-26-17)25-19(30)7-14-10-22-20-23-12-24-29(20)11-14/h9-13,15-16H,2-8H2,1H3,(H2,25,26,27,30)/t13-,15-,16+/m0/s1
InChIKeyDFKIWZHPSTVGSR-CWRNSKLLSA-N
XLogP2.29
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate (CID 154616618) is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate is C[C@H]1CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is DFKIWZHPSTVGSR-CWRNSKLLSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-13-3-2-6-28(13)21(31)32-16-5-4-15(8-16)17-9-18(27-26-17)25-19(30)7-14-10-22-20-23-12-24-29(20)11-14/h9-13,15-16H,2-8H2,1H3,(H2,25,26,27,30)/t13-,15-,16+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 438.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] (2S)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154616618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).