tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C18H25F3N4O2 — CID 71547489

IUPACtert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@@H](Nc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)25-8-7-24-10-12(9-13(24)11-25)22-15-6-4-5-14(23-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyYRUZNNYSBYWUSM-STQMWFEESA-N
MW386.42 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 71547489) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID71547489
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Nametert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C[C@@H](Nc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)25-8-7-24-10-12(9-13(24)11-25)22-15-6-4-5-14(23-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3,(H,22,23)/t12-,13-/m0/s1
InChIKeyYRUZNNYSBYWUSM-STQMWFEESA-N
XLogP3.21
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-Butyl N-[(2S)-1-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-1-oxo-6-(prop-2-enamido)hexan-2-yl]carbamate
CID 71452145
[1-[6-(Trifluoromethyl)pyridin-2-yl]piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 71522477
(2S)-tert-Butyl 4-(2-acrylamidoethyl)-2-(4-(6-methylpyridin-2-yl)piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 71452146
US10233177, Example 69
CID 76039861
US10233177, Example 71
CID 76039863
Tert-butyl 3-(4-(3,3-difluorocyclopentylamino)-6-(6-(trifluoromethyl)pyridin-2-yl)-1,3,5-triazin-2-ylamino)pyrrolidine-1-carboxylate
CID 90466417
Methyl 3-[[4-[(3,3-difluorocyclopentyl)amino]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 117799339
Tert-butyl 4-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
CID 117817557
US10233177, Example 39
CID 145713792
N-(3,4-difluorophenyl)-4-[(6-methyl-2-pyridinyl)amino]piperidine-1-carboxamide
CID 53621814
N-[[(5S)-3-[3-fluoro-4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10764947
tert-butyl 4-(2-oxo-1H-imidazo[4,5-b]pyridin-3(2H)-yl)piperidine-1-carboxylate
CID 58380701

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 71547489) is tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1CCN2C[C@@H](Nc3cccc(C(F)(F)F)n3)C[C@H]2C1.
What is the InChIKey of tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is YRUZNNYSBYWUSM-STQMWFEESA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)25-8-7-24-10-12(9-13(24)11-25)22-15-6-4-5-14(23-15)18(19,20)21/h4-6,12-13H,7-11H2,1-3H3,(H,22,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 71547489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).