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

C20H25F3N6O4 — CID 154616614

IUPAC[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc(C(F)(F)F)cn3)n[nH]2)C1
InChIInChI=1S/C20H25F3N6O4/c1-11(10-32-2)26-19(31)33-14-4-3-12(5-14)15-7-17(29-28-15)27-18(30)6-13-8-25-16(9-24-13)20(21,22)23/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,26,31)(H2,27,28,29,30)/t11-,12-,14+/m0/s1
InChIKeyOYSNBHTVEHIREG-SGMGOOAPSA-N
MW470.45 g/mol
LogP2.80
Rot. Bonds8

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

[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate (PubChem CID 154616614) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate
PubChem CID154616614
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate
SMILESCOC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc(C(F)(F)F)cn3)n[nH]2)C1
InChIInChI=1S/C20H25F3N6O4/c1-11(10-32-2)26-19(31)33-14-4-3-12(5-14)15-7-17(29-28-15)27-18(30)6-13-8-25-16(9-24-13)20(21,22)23/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,26,31)(H2,27,28,29,30)/t11-,12-,14+/m0/s1
InChIKeyOYSNBHTVEHIREG-SGMGOOAPSA-N
XLogP2.80
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate (CID 154616614) is [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate is COC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc(C(F)(F)F)cn3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
The InChIKey is OYSNBHTVEHIREG-SGMGOOAPSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c1-11(10-32-2)26-19(31)33-14-4-3-12(5-14)15-7-17(29-28-15)27-18(30)6-13-8-25-16(9-24-13)20(21,22)23/h7-9,11-12,14H,3-6,10H2,1-2H3,(H,26,31)(H2,27,28,29,30)/t11-,12-,14+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate has a molecular weight of 470.45 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 154616614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).