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

C20H25F3N6O3 — CID 171693040

IUPAC[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13-9-20-16(10-19-13)18(25)23-7-4-17-14(11-23)8-15(22(17)2)12-24-6-3-5-21-24;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t14-,15?,17+;/m1./s1
InChIKeyULLIIAUFRWWIQH-YTEBDTPISA-N
MW454.45 g/mol
LogP1.85
Rot. Bonds3

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

[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 171693040) has the molecular formula C20H25F3N6O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID171693040
Molecular FormulaC20H25F3N6O3
Molecular Weight454.45 g/mol
Exact Mass454.19
IUPAC Name[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N6O.C2HF3O2/c1-13-9-20-16(10-19-13)18(25)23-7-4-17-14(11-23)8-15(22(17)2)12-24-6-3-5-21-24;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t14-,15?,17+;/m1./s1
InChIKeyULLIIAUFRWWIQH-YTEBDTPISA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 171693040) is [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2CC[C@H]3[C@H](CC(Cn4cccn4)N3C)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ULLIIAUFRWWIQH-YTEBDTPISA-N. The full InChI is InChI=1S/C18H24N6O.C2HF3O2/c1-13-9-20-16(10-19-13)18(25)23-7-4-17-14(11-23)8-15(22(17)2)12-24-6-3-5-21-24;3-2(4,5)1(6)7/h3,5-6,9-10,14-15,17H,4,7-8,11-12H2,1-2H3;(H,6,7)/t14-,15?,17+;/m1./s1.
What are the key properties of [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).