(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 155825964

IUPAC(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-2-16-3-4-17(25-16)14-21-10-7-19-18(21)5-6-20(23)22(19)13-15-8-11-24-12-9-15;3-2(4,5)1(6)7/h3-4,15,18-19H,2,5-14H2,1H3;(H,6,7)/t18-,19-;/m0./s1
InChIKeyYKRSTRHSQIVRCE-HLRBRJAUSA-N
MW460.49 g/mol
LogP3.47
Rot. Bonds5

About (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155825964) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155825964
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Name(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-2-16-3-4-17(25-16)14-21-10-7-19-18(21)5-6-20(23)22(19)13-15-8-11-24-12-9-15;3-2(4,5)1(6)7/h3-4,15,18-19H,2,5-14H2,1H3;(H,6,7)/t18-,19-;/m0./s1
InChIKeyYKRSTRHSQIVRCE-HLRBRJAUSA-N
XLogP3.47
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,7aR)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124913998
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824942
(3aR,7aR)-1-(oxan-4-ylmethyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824953
(3aR,7aR)-1-[(5-methylfuran-2-yl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686082
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824944
1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 134690460
(3aR,6aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124914004
[(3aR,6aS)-1-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155823418
(3aR,7aS)-1-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155841420
(3aS,7aS)-1-benzyl-4-(cyclopropylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460772
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155825964) is (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is CCc1ccc(CN2CC[C@H]3[C@@H]2CCC(=O)N3CC2CCOCC2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is YKRSTRHSQIVRCE-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-2-16-3-4-17(25-16)14-21-10-7-19-18(21)5-6-20(23)22(19)13-15-8-11-24-12-9-15;3-2(4,5)1(6)7/h3-4,15,18-19H,2,5-14H2,1H3;(H,6,7)/t18-,19-;/m0./s1.
What are the key properties of (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-[(5-ethylfuran-2-yl)methyl]-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).