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

C20H27F3N6O3 — CID 154616858

IUPAC[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C20H27F3N6O3/c1-12(9-20(21,22)23)29(3)19(31)32-15-5-4-14(7-15)16-8-17(27-26-16)25-18(30)6-13-10-24-28(2)11-13/h8,10-12,14-15H,4-7,9H2,1-3H3,(H2,25,26,27,30)/t12?,14-,15+/m0/s1
InChIKeyVRVCEGFLSBDOTQ-JQXSQYPDSA-N
MW456.47 g/mol
LogP3.37
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616858) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616858
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1
InChIInChI=1S/C20H27F3N6O3/c1-12(9-20(21,22)23)29(3)19(31)32-15-5-4-14(7-15)16-8-17(27-26-16)25-18(30)6-13-10-24-28(2)11-13/h8,10-12,14-15H,4-7,9H2,1-3H3,(H2,25,26,27,30)/t12?,14-,15+/m0/s1
InChIKeyVRVCEGFLSBDOTQ-JQXSQYPDSA-N
XLogP3.37
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616858) is [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnn(C)c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is VRVCEGFLSBDOTQ-JQXSQYPDSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-12(9-20(21,22)23)29(3)19(31)32-15-5-4-14(7-15)16-8-17(27-26-16)25-18(30)6-13-10-24-28(2)11-13/h8,10-12,14-15H,4-7,9H2,1-3H3,(H2,25,26,27,30)/t12?,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 456.47 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1-methylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).