[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O4 — CID 155824478

IUPAC[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)c2cccc(F)c2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c1-24-18-7-8-22(19(23)14-3-2-4-15(20)9-14)17-12-21(11-16(17)18)10-13-5-6-13;3-2(4,5)1(6)7/h2-4,9,13,16-18H,5-8,10-12H2,1H3;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeySQIBAGLWDPQYRW-RXQQAGQTSA-N
MW446.44 g/mol
LogP3.03
Rot. Bonds4

About [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824478) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155824478
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)c2cccc(F)c2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN2O2.C2HF3O2/c1-24-18-7-8-22(19(23)14-3-2-4-15(20)9-14)17-12-21(11-16(17)18)10-13-5-6-13;3-2(4,5)1(6)7/h2-4,9,13,16-18H,5-8,10-12H2,1H3;(H,6,7)/t16-,17+,18-;/m0./s1
InChIKeySQIBAGLWDPQYRW-RXQQAGQTSA-N
XLogP3.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 155854753
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 97420788
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 133144945
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 97420786
[(4S,4aR,7aR)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 133142797
[(4R,4aR,7aR)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3,4-difluorophenyl)methanone
CID 133144282
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97420793
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420782
[(4R,4aR,7aR)-6-(furan-2-ylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-fluorophenyl)methanone
CID 124790164
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methoxyphenyl)methanone
CID 97420751

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 155824478) is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(C(=O)c2cccc(F)c2)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SQIBAGLWDPQYRW-RXQQAGQTSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c1-24-18-7-8-22(19(23)14-3-2-4-15(20)9-14)17-12-21(11-16(17)18)10-13-5-6-13;3-2(4,5)1(6)7/h2-4,9,13,16-18H,5-8,10-12H2,1H3;(H,6,7)/t16-,17+,18-;/m0./s1.
What are the key properties of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).