2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

C22H28F3N3O5 — CID 127021415

IUPAC2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-14-5-4-6-18(21-14)20(25)23-10-16-13-26-12-15(17(16)11-23)9-19(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,15-17H,2-3,7-13H2,1H3;(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyKDLUITVUYKRCID-QEFLZESTSA-N
MW471.48 g/mol
LogP2.37
Rot. Bonds3

About 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid

2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021415) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127021415
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC Name2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
SMILESCc1cccc(C(=O)N2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-14-5-4-6-18(21-14)20(25)23-10-16-13-26-12-15(17(16)11-23)9-19(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,15-17H,2-3,7-13H2,1H3;(H,6,7)/t15-,16-,17+;/m1./s1
InChIKeyKDLUITVUYKRCID-QEFLZESTSA-N
XLogP2.37
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aR,7S,7aS)-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155835025
(3aR,7S,7aS)-N,N-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxamide
CID 97379939
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 127024027
[(5aR,9aS)-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155842473
2-[(3aR,7S,7aS)-2-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021991
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
2-[(3aR,7S,7aS)-2-(pyridine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
CID 97379957
2-[(3aR,7S,7aS)-2-(furan-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
CID 97379953
2-[(3aR,7S,7aS)-2-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379926
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694345
2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
CID 129488825
2-[(3aR,7S,7aS)-2-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone
CID 97379920

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid (CID 127021415) is 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is Cc1cccc(C(=O)N2C[C@@H]3COC[C@@H](CC(=O)N4CCCC4)[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KDLUITVUYKRCID-QEFLZESTSA-N. The full InChI is InChI=1S/C20H27N3O3.C2HF3O2/c1-14-5-4-6-18(21-14)20(25)23-10-16-13-26-12-15(17(16)11-23)9-19(24)22-7-2-3-8-22;3-2(4,5)1(6)7/h4-6,15-17H,2-3,7-13H2,1H3;(H,6,7)/t15-,16-,17+;/m1./s1.
What are the key properties of 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid?
2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-2-(6-methylpyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).