1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

C18H25F3N4O3 — CID 127022594

IUPAC1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O.C2HF3O2/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCNAOJGFBPFRKCG-LMRHVHIWSA-N
MW402.42 g/mol
LogP2.44
Rot. Bonds3

About 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid

1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127022594) has the molecular formula C18H25F3N4O3 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127022594
Molecular FormulaC18H25F3N4O3
Molecular Weight402.42 g/mol
Exact Mass402.19
IUPAC Name1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O.C2HF3O2/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyCNAOJGFBPFRKCG-LMRHVHIWSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid (CID 127022594) is 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is CC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CNAOJGFBPFRKCG-LMRHVHIWSA-N. The full InChI is InChI=1S/C16H24N4O.C2HF3O2/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-11H2,1-2H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid?
1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.42 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).