(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O5S — CID 155824639

IUPAC(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-2-16(22-5-1)11-19-3-4-20-10-14(6-13(20)9-19)21-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h1-2,5,7-8,12-14H,3-4,6,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyKMAIZBTVYVCYOF-BQFBZIMZSA-N
MW544.47 g/mol
LogP3.14
Rot. Bonds4

About (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155824639) has the molecular formula C20H22F6N4O5S and a molecular weight of 544.47 g/mol. Its IUPAC name is (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155824639
Molecular FormulaC20H22F6N4O5S
Molecular Weight544.47 g/mol
Exact Mass544.12
IUPAC Name(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1
InChIInChI=1S/C16H20N4OS.2C2HF3O2/c1-2-16(22-5-1)11-19-3-4-20-10-14(6-13(20)9-19)21-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h1-2,5,7-8,12-14H,3-4,6,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1
InChIKeyKMAIZBTVYVCYOF-BQFBZIMZSA-N
XLogP3.14
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-methylthiophen-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849898
2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155863990
(7S,8aS)-2-(furan-3-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98815769
2-[(5-methylfuran-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131657241
(7R,8aS)-2-[(4-methoxyphenyl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124793670
7-(cyclopropylmethoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155834845
2-[(5-methylfuran-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845669
7-(pyridin-2-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155861808
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 98777099
9-(cyclopropylmethyl)-2-(thiophen-2-ylmethyl)-1,3,4,6,7,8,10,10a-octahydropyrazino[1,2-a][1,4]diazepine-7-carboxylic acid
CID 134078451
7-[(6-methyl-2-pyridinyl)methoxy]-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155845166
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 127023010

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155824639) is (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CCN3C[C@@H](Oc4cncnc4)C[C@@H]3C2)c1.
What is the InChIKey of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KMAIZBTVYVCYOF-BQFBZIMZSA-N. The full InChI is InChI=1S/C16H20N4OS.2C2HF3O2/c1-2-16(22-5-1)11-19-3-4-20-10-14(6-13(20)9-19)21-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h1-2,5,7-8,12-14H,3-4,6,9-11H2;2*(H,6,7)/t13-,14+;;/m1../s1.
What are the key properties of (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155824639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).