[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 155829908

IUPAC[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)23-12-4-15-18(14-23,6-13-25-15)5-9-21-16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,15H,1-2,4-6,9-14H2,(H,19,20,21);(H,6,7)/t15-,18+;/m1./s1
InChIKeyVPYWNCOCAIRBQG-CFILVAQYSA-N
MW459.47 g/mol
LogP2.61
Rot. Bonds4

About [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid

[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155829908) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155829908
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)23-12-4-15-18(14-23,6-13-25-15)5-9-21-16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,15H,1-2,4-6,9-14H2,(H,19,20,21);(H,6,7)/t15-,18+;/m1./s1
InChIKeyVPYWNCOCAIRBQG-CFILVAQYSA-N
XLogP2.61
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 155829908) is [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CC[C@H]2OCC[C@@]2(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VPYWNCOCAIRBQG-CFILVAQYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c24-17(22-10-1-2-11-22)23-12-4-15-18(14-23,6-13-25-15)5-9-21-16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,15H,1-2,4-6,9-14H2,(H,19,20,21);(H,6,7)/t15-,18+;/m1./s1.
What are the key properties of [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-3a-[2-(pyrimidin-2-ylamino)ethyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).