[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H28N8O3 — CID 155040536

IUPAC[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cnc4ncnn4c3)=NN2)C1
InChIInChI=1S/C20H28N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h9-12,14-16,26H,3-8H2,1-2H3,(H,24,30)(H,25,27,29)/t12-,14-,15+,16?/m0/s1
InChIKeyRNPXKBLWAWHSML-NTQSIJHJSA-N
MW428.50 g/mol
LogP1.15
Rot. Bonds6

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

[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 155040536) has the molecular formula C20H28N8O3 and a molecular weight of 428.50 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID155040536
Molecular FormulaC20H28N8O3
Molecular Weight428.50 g/mol
Exact Mass428.23
IUPAC Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cnc4ncnn4c3)=NN2)C1
InChIInChI=1S/C20H28N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h9-12,14-16,26H,3-8H2,1-2H3,(H,24,30)(H,25,27,29)/t12-,14-,15+,16?/m0/s1
InChIKeyRNPXKBLWAWHSML-NTQSIJHJSA-N
XLogP1.15
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate 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]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 155040536) is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](C2CC(NC(=O)Cc3cnc4ncnn4c3)=NN2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is RNPXKBLWAWHSML-NTQSIJHJSA-N. The full InChI is InChI=1S/C20H28N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h9-12,14-16,26H,3-8H2,1-2H3,(H,24,30)(H,25,27,29)/t12-,14-,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]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 428.50 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4,5-dihydro-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 155040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).