(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C19H22F3N5O2 — CID 127021612

IUPAC(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CC[C@@H]3CN(c4cnccn4)C[C@@H]3C2)ccn1
InChIInChI=1S/C17H21N5.C2HF3O2/c1-4-18-5-2-14(1)10-21-8-3-15-12-22(13-16(15)11-21)17-9-19-6-7-20-17;3-2(4,5)1(6)7/h1-2,4-7,9,15-16H,3,8,10-13H2;(H,6,7)/t15-,16+;/m1./s1
InChIKeyLNNYTOUTMSFBOU-RCPFAERMSA-N
MW409.41 g/mol
LogP2.46
Rot. Bonds3

About (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127021612) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127021612
Molecular FormulaC19H22F3N5O2
Molecular Weight409.41 g/mol
Exact Mass409.17
IUPAC Name(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CC[C@@H]3CN(c4cnccn4)C[C@@H]3C2)ccn1
InChIInChI=1S/C17H21N5.C2HF3O2/c1-4-18-5-2-14(1)10-21-8-3-15-12-22(13-16(15)11-21)17-9-19-6-7-20-17;3-2(4,5)1(6)7/h1-2,4-7,9,15-16H,3,8,10-13H2;(H,6,7)/t15-,16+;/m1./s1
InChIKeyLNNYTOUTMSFBOU-RCPFAERMSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aS,7aS)-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022095
(3aS,6aR)-2-(pyridin-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686121
2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131648056
2-(1-pyrazin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879709
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(5aR,9aS)-8-(6-methylpyridazin-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155838827
(5aR,9aS)-8-(oxolan-3-yl)-4-(pyridin-4-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155835864
2-[4-[(3-chlorothiophen-2-yl)methyl]piperazin-1-yl]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171321346
(5aR,9aS)-4-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155845201
3-pyrazin-2-yl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 171692634
[(3aR,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155824836
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 127021612) is (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CC[C@@H]3CN(c4cnccn4)C[C@@H]3C2)ccn1.
What is the InChIKey of (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is LNNYTOUTMSFBOU-RCPFAERMSA-N. The full InChI is InChI=1S/C17H21N5.C2HF3O2/c1-4-18-5-2-14(1)10-21-8-3-15-12-22(13-16(15)11-21)17-9-19-6-7-20-17;3-2(4,5)1(6)7/h1-2,4-7,9,15-16H,3,8,10-13H2;(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 409.41 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).