(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O5 — CID 155833317

IUPAC(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(C(=O)c3ccncc3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O.2C2HF3O2/c1-22-13-9-20(17-5-3-2-4-6-17)10-14-23(15-18(20)22)19(24)16-7-11-21-12-8-16;2*3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13-15H2,1H3;2*(H,6,7)
InChIKeySVPHEVBCDQGZGZ-UHFFFAOYSA-N
MW549.47 g/mol
LogP3.84
Rot. Bonds2

About (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833317) has the molecular formula C24H25F6N3O5 and a molecular weight of 549.47 g/mol. Its IUPAC name is (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155833317
Molecular FormulaC24H25F6N3O5
Molecular Weight549.47 g/mol
Exact Mass549.17
IUPAC Name(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(C(=O)c3ccncc3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O.2C2HF3O2/c1-22-13-9-20(17-5-3-2-4-6-17)10-14-23(15-18(20)22)19(24)16-7-11-21-12-8-16;2*3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13-15H2,1H3;2*(H,6,7)
InChIKeySVPHEVBCDQGZGZ-UHFFFAOYSA-N
XLogP3.84
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 155853363
[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97381103
1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981
1-methyl-1'-(pyridine-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155825279
(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742354
N,N-dimethyl-2-[1'-(pyridine-4-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155848462
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155833317) is (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(c3ccccc3)CCN(C(=O)c3ccncc3)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVPHEVBCDQGZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O.2C2HF3O2/c1-22-13-9-20(17-5-3-2-4-6-17)10-14-23(15-18(20)22)19(24)16-7-11-21-12-8-16;2*3-2(4,5)1(6)7/h2-8,11-12,18H,9-10,13-15H2,1H3;2*(H,6,7).
What are the key properties of (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.47 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).