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

C20H27F3N6O3 — CID 154616663

IUPAC[(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCc1c(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)[nH]n2)cnn1C
InChIInChI=1S/C20H27F3N6O3/c1-11(9-20(21,22)23)25-19(31)32-15-5-4-13(6-15)16-8-17(28-27-16)26-18(30)7-14-10-24-29(3)12(14)2/h8,10-11,13,15H,4-7,9H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11?,13-,15+/m0/s1
InChIKeyAYTVCTXUVCOWNN-RDNFXGMISA-N
MW456.47 g/mol
LogP3.34
Rot. Bonds7

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

[(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616663) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616663
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name[(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCc1c(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)[nH]n2)cnn1C
InChIInChI=1S/C20H27F3N6O3/c1-11(9-20(21,22)23)25-19(31)32-15-5-4-13(6-15)16-8-17(28-27-16)26-18(30)7-14-10-24-29(3)12(14)2/h8,10-11,13,15H,4-7,9H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11?,13-,15+/m0/s1
InChIKeyAYTVCTXUVCOWNN-RDNFXGMISA-N
XLogP3.34
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 ≤ 53.34
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-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616663) is [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is Cc1c(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)[nH]n2)cnn1C.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is AYTVCTXUVCOWNN-RDNFXGMISA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-11(9-20(21,22)23)25-19(31)32-15-5-4-13(6-15)16-8-17(28-27-16)26-18(30)7-14-10-24-29(3)12(14)2/h8,10-11,13,15H,4-7,9H2,1-3H3,(H,25,31)(H2,26,27,28,30)/t11?,13-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 456.47 g/mol, XLogP of 3.34, 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-(1,5-dimethylpyrazol-4-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).