(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C17H22F4N4O3 — CID 155827155

IUPAC(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O.C2HF3O2/c16-12-6-17-15(18-7-12)20-4-3-19-9-14(5-13(19)8-20)21-10-11-1-2-11;3-2(4,5)1(6)7/h6-7,11,13-14H,1-5,8-10H2;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCKTZKQGNQULZIL-LMRHVHIWSA-N
MW406.38 g/mol
LogP1.94
Rot. Bonds4

About (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 155827155) has the molecular formula C17H22F4N4O3 and a molecular weight of 406.38 g/mol. Its IUPAC name is (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID155827155
Molecular FormulaC17H22F4N4O3
Molecular Weight406.38 g/mol
Exact Mass406.16
IUPAC Name(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O.C2HF3O2/c16-12-6-17-15(18-7-12)20-4-3-19-9-14(5-13(19)8-20)21-10-11-1-2-11;3-2(4,5)1(6)7/h6-7,11,13-14H,1-5,8-10H2;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCKTZKQGNQULZIL-LMRHVHIWSA-N
XLogP1.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 155827155) is (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCN3C[C@H](OCC4CC4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is CKTZKQGNQULZIL-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H21FN4O.C2HF3O2/c16-12-6-17-15(18-7-12)20-4-3-19-9-14(5-13(19)8-20)21-10-11-1-2-11;3-2(4,5)1(6)7/h6-7,11,13-14H,1-5,8-10H2;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
(7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 406.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(cyclopropylmethoxy)-2-(5-fluoropyrimidin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).