[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H27F3N6O3 — CID 154616453

IUPAC[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-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)Cc3cnn(C)c3C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C20H27F3N6O3/c1-4-11(2)25-19(31)32-14-6-5-12(7-14)15-9-16(28-27-15)26-17(30)8-13-10-24-29(3)18(13)20(21,22)23/h9-12,14H,4-8H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11-,12-,14+/m0/s1
InChIKeyNMWYQGNAGLRULC-SGMGOOAPSA-N
MW456.47 g/mol
LogP3.50
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 154616453) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID154616453
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-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)Cc3cnn(C)c3C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C20H27F3N6O3/c1-4-11(2)25-19(31)32-14-6-5-12(7-14)15-9-16(28-27-15)26-17(30)8-13-10-24-29(3)18(13)20(21,22)23/h9-12,14H,4-8H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11-,12-,14+/m0/s1
InChIKeyNMWYQGNAGLRULC-SGMGOOAPSA-N
XLogP3.50
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 154616453) is [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-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)Cc3cnn(C)c3C(F)(F)F)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is NMWYQGNAGLRULC-SGMGOOAPSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-4-11(2)25-19(31)32-14-6-5-12(7-14)15-9-16(28-27-15)26-17(30)8-13-10-24-29(3)18(13)20(21,22)23/h9-12,14H,4-8H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11-,12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 456.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 154616453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).