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

C16H21F3N4O4 — CID 155833661

IUPAC(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-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]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-20-10-9-17-12-5-8-18(11(12)3-4-13(17)19)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10H2,1H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyZBVDVHDAVXPSLX-LYCTWNKOSA-N
MW390.36 g/mol
LogP1.33
Rot. Bonds4

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

(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155833661) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155833661
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-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]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c1-20-10-9-17-12-5-8-18(11(12)3-4-13(17)19)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10H2,1H3;(H,6,7)/t11-,12+;/m1./s1
InChIKeyZBVDVHDAVXPSLX-LYCTWNKOSA-N
XLogP1.33
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-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

2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742449
[(3aR,5S,7aR)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023357
(3aR,5R,7aR)-N-(1-methylpiperidin-4-yl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023556
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460820
(3aR,7aR)-1-(5-fluoropyrimidin-2-yl)-4-(2-morpholin-4-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124807592
1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 155825087
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155825413
8-(2-Methoxyethyl)-3-pyrimidin-2-yl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 155826756
(4aR,7aS)-6-(2-methoxyethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155827825
(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155829408
(4aR,7aS)-6-(2-methoxyethyl)-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831425
(3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-4-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155832520

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155833661) is (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-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,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-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]1CCN2c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZBVDVHDAVXPSLX-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H20N4O2.C2HF3O2/c1-20-10-9-17-12-5-8-18(11(12)3-4-13(17)19)14-15-6-2-7-16-14;3-2(4,5)1(6)7/h2,6-7,11-12H,3-5,8-10H2,1H3;(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-(2-methoxyethyl)-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).