(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid

C22H31F3N6O5 — CID 155855939

IUPAC(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O3.C2HF3O2/c1-23(2)19(28)25-8-3-5-20(17(27)24-9-11-29-12-10-24)15-26(14-16(20)13-25)18-21-6-4-7-22-18;3-2(4,5)1(6)7/h4,6-7,16H,3,5,8-15H2,1-2H3;(H,6,7)/t16-,20-;/m0./s1
InChIKeyNUNUQHNLGAMCPU-XXRBRTKDSA-N
MW516.52 g/mol
LogP1.17
Rot. Bonds2

About (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155855939) has the molecular formula C22H31F3N6O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155855939
Molecular FormulaC22H31F3N6O5
Molecular Weight516.52 g/mol
Exact Mass516.23
IUPAC Name(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N6O3.C2HF3O2/c1-23(2)19(28)25-8-3-5-20(17(27)24-9-11-29-12-10-24)15-26(14-16(20)13-25)18-21-6-4-7-22-18;3-2(4,5)1(6)7/h4,6-7,16H,3,5,8-15H2,1-2H3;(H,6,7)/t16-,20-;/m0./s1
InChIKeyNUNUQHNLGAMCPU-XXRBRTKDSA-N
XLogP1.17
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155855939) is (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NUNUQHNLGAMCPU-XXRBRTKDSA-N. The full InChI is InChI=1S/C20H30N6O3.C2HF3O2/c1-23(2)19(28)25-8-3-5-20(17(27)24-9-11-29-12-10-24)15-26(14-16(20)13-25)18-21-6-4-7-22-18;3-2(4,5)1(6)7/h4,6-7,16H,3,5,8-15H2,1-2H3;(H,6,7)/t16-,20-;/m0./s1.
What are the key properties of (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-N,N-dimethyl-8a-(morpholine-4-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).