(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C17H25F3N4O4 — CID 155824552

IUPAC(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-10-12(9-16-17)11-18-6-5-14-13(18)3-4-15(20)19(14)7-8-21-2;3-2(4,5)1(6)7/h9-10,13-14H,3-8,11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyYRMYPMBPTCSBQK-DTPOWOMPSA-N
MW406.41 g/mol
LogP1.27
Rot. Bonds5

About (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155824552) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155824552
Molecular FormulaC17H25F3N4O4
Molecular Weight406.41 g/mol
Exact Mass406.18
IUPAC Name(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O2.C2HF3O2/c1-17-10-12(9-16-17)11-18-6-5-14-13(18)3-4-15(20)19(14)7-8-21-2;3-2(4,5)1(6)7/h9-10,13-14H,3-8,11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1
InChIKeyYRMYPMBPTCSBQK-DTPOWOMPSA-N
XLogP1.27
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155824552) is (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is YRMYPMBPTCSBQK-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-17-10-12(9-16-17)11-18-6-5-14-13(18)3-4-15(20)19(14)7-8-21-2;3-2(4,5)1(6)7/h9-10,13-14H,3-8,11H2,1-2H3;(H,6,7)/t13-,14-;/m1./s1.
What are the key properties of (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).