(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

C19H28F3N5O4 — CID 155831425

IUPAC(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
SMILESCOCCN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)15(23)17-6-4-9-22(16-18-7-5-8-19-16)14(17)12-21(13-17)10-11-24-3;3-2(4,5)1(6)7/h5,7-8,14H,4,6,9-13H2,1-3H3;(H,6,7)/t14-,17-;/m1./s1
InChIKeySNLRQZRTAWKLDT-SATBOSKTSA-N
MW447.46 g/mol
LogP1.12
Rot. Bonds5

About (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

(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 (PubChem CID 155831425) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155831425
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name(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
SMILESCOCCN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)15(23)17-6-4-9-22(16-18-7-5-8-19-16)14(17)12-21(13-17)10-11-24-3;3-2(4,5)1(6)7/h5,7-8,14H,4,6,9-13H2,1-3H3;(H,6,7)/t14-,17-;/m1./s1
InChIKeySNLRQZRTAWKLDT-SATBOSKTSA-N
XLogP1.12
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SNLRQZRTAWKLDT-SATBOSKTSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)15(23)17-6-4-9-22(16-18-7-5-8-19-16)14(17)12-21(13-17)10-11-24-3;3-2(4,5)1(6)7/h5,7-8,14H,4,6,9-13H2,1-3H3;(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 447.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155831425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).