1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H25F3N6O3 — CID 171693773

IUPAC1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13-9-19-18(20-10-13)22-7-4-17-15(11-22)8-16(24(17)14(2)25)12-23-6-3-5-21-23;3-2(4,5)1(6)7/h3,5-6,9-10,15-17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyDOQKGGOQEWOEDG-LPZNKSAJSA-N
MW454.45 g/mol
LogP2.13
Rot. Bonds3

About 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171693773) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID171693773
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13-9-19-18(20-10-13)22-7-4-17-15(11-22)8-16(24(17)14(2)25)12-23-6-3-5-21-23;3-2(4,5)1(6)7/h3,5-6,9-10,15-17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t15-,16+,17+;/m1./s1
InChIKeyDOQKGGOQEWOEDG-LPZNKSAJSA-N
XLogP2.13
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 171693773) is 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(c3ncc(C)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DOQKGGOQEWOEDG-LPZNKSAJSA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-13-9-19-18(20-10-13)22-7-4-17-15(11-22)8-16(24(17)14(2)25)12-23-6-3-5-21-23;3-2(4,5)1(6)7/h3,5-6,9-10,15-17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t15-,16+,17+;/m1./s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(5-methylpyrimidin-2-yl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).