(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)

C24H25F10N5O7 — CID 127022338

IUPAC(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.3C2HF3O2/c1-25-17-4-6-24(18-21-8-14(19)9-22-18)16-12-23(11-15(16)17)10-13-3-2-5-20-7-13;3*3-2(4,5)1(6)7/h2-3,5,7-9,15-17H,4,6,10-12H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1
InChIKeyGAUYPPYAUBNVMW-XEHGWNEPSA-N
MW685.47 g/mol
LogP3.64
Rot. Bonds4

About (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)

(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022338) has the molecular formula C24H25F10N5O7 and a molecular weight of 685.47 g/mol. Its IUPAC name is (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022338
Molecular FormulaC24H25F10N5O7
Molecular Weight685.47 g/mol
Exact Mass685.16
IUPAC Name(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCO[C@@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22FN5O.3C2HF3O2/c1-25-17-4-6-24(18-21-8-14(19)9-22-18)16-12-23(11-15(16)17)10-13-3-2-5-20-7-13;3*3-2(4,5)1(6)7/h2-3,5,7-9,15-17H,4,6,10-12H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1
InChIKeyGAUYPPYAUBNVMW-XEHGWNEPSA-N
XLogP3.64
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127022338) is (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(c2ncc(F)cn2)[C@@H]2CN(Cc3cccnc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GAUYPPYAUBNVMW-XEHGWNEPSA-N. The full InChI is InChI=1S/C18H22FN5O.3C2HF3O2/c1-25-17-4-6-24(18-21-8-14(19)9-22-18)16-12-23(11-15(16)17)10-13-3-2-5-20-7-13;3*3-2(4,5)1(6)7/h2-3,5,7-9,15-17H,4,6,10-12H2,1H3;3*(H,6,7)/t15-,16+,17+;;;/m0.../s1.
What are the key properties of (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)?
(4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).