2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O5 — CID 155851010

IUPAC2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c21-17(20-6-1-2-7-20)8-14-15-11-19(12-16(14)15)10-13-4-3-5-18-9-13;2*3-2(4,5)1(6)7/h3-5,9,14-16H,1-2,6-8,10-12H2;2*(H,6,7)/t14?,15-,16+;;
InChIKeyQKRNKWHHNUVSTK-ZKHPNTGDSA-N
MW513.44 g/mol
LogP3.04
Rot. Bonds4

About 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)

2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851010) has the molecular formula C21H25F6N3O5 and a molecular weight of 513.44 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155851010
Molecular FormulaC21H25F6N3O5
Molecular Weight513.44 g/mol
Exact Mass513.17
IUPAC Name2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(CC1[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O.2C2HF3O2/c21-17(20-6-1-2-7-20)8-14-15-11-19(12-16(14)15)10-13-4-3-5-18-9-13;2*3-2(4,5)1(6)7/h3-5,9,14-16H,1-2,6-8,10-12H2;2*(H,6,7)/t14?,15-,16+;;
InChIKeyQKRNKWHHNUVSTK-ZKHPNTGDSA-N
XLogP3.04
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(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
(3aS,6aR)-N,N-dimethyl-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 171694443
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
[(4R,4aR,8aR)-6-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171695688
(4S,4aS,7aS)-1-cyclobutyl-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 155845345
5-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171697327
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171694461
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841513
2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155828781
2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155846227
[4-(pyridin-3-ylmethyl)morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800017
5-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171690003

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 155851010) is 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(CC1[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QKRNKWHHNUVSTK-ZKHPNTGDSA-N. The full InChI is InChI=1S/C17H23N3O.2C2HF3O2/c21-17(20-6-1-2-7-20)8-14-15-11-19(12-16(14)15)10-13-4-3-5-18-9-13;2*3-2(4,5)1(6)7/h3-5,9,14-16H,1-2,6-8,10-12H2;2*(H,6,7)/t14?,15-,16+;;.
What are the key properties of 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid)?
2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-pyrrolidin-1-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).