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

C22H28N8O3 — CID 154616477

IUPAC[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C22H28N8O3/c1-22(2)6-3-7-29(22)21(32)33-16-5-4-15(9-16)17-10-18(28-27-17)26-19(31)8-14-11-23-20-24-13-25-30(20)12-14/h10-13,15-16H,3-9H2,1-2H3,(H2,26,27,28,31)/t15-,16+/m0/s1
InChIKeyGWWNZDHMMPCTPW-JKSUJKDBSA-N
MW452.52 g/mol
LogP2.68
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] 2,2-dimethylpyrrolidine-1-carboxylate

[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 154616477) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 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] 2,2-dimethylpyrrolidine-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] 2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID154616477
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C22H28N8O3/c1-22(2)6-3-7-29(22)21(32)33-16-5-4-15(9-16)17-10-18(28-27-17)26-19(31)8-14-11-23-20-24-13-25-30(20)12-14/h10-13,15-16H,3-9H2,1-2H3,(H2,26,27,28,31)/t15-,16+/m0/s1
InChIKeyGWWNZDHMMPCTPW-JKSUJKDBSA-N
XLogP2.68
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.68
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] 2,2-dimethylpyrrolidine-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] 2,2-dimethylpyrrolidine-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] 2,2-dimethylpyrrolidine-1-carboxylate (CID 154616477) is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylpyrrolidine-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] 2,2-dimethylpyrrolidine-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] 2,2-dimethylpyrrolidine-1-carboxylate is CC1(C)CCCN1C(=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] 2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GWWNZDHMMPCTPW-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-22(2)6-3-7-29(22)21(32)33-16-5-4-15(9-16)17-10-18(28-27-17)26-19(31)8-14-11-23-20-24-13-25-30(20)12-14/h10-13,15-16H,3-9H2,1-2H3,(H2,26,27,28,31)/t15-,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] 2,2-dimethylpyrrolidine-1-carboxylate?
[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 2.68, 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] 2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154616477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).