[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155828236

IUPAC[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-13-12(10-21)11-23-14(13)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyRVJCCJGLKGDYLE-NNNATCHMSA-N
MW458.46 g/mol
LogP2.76
Rot. Bonds4

About [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid

[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828236) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828236
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-13-12(10-21)11-23-14(13)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1
InChIKeyRVJCCJGLKGDYLE-NNNATCHMSA-N
XLogP2.76
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828236) is [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1.
What is the InChIKey of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RVJCCJGLKGDYLE-NNNATCHMSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-16(15-3-1-8-24-15)21-7-4-13-12(10-21)11-23-14(13)9-20-17-18-5-2-6-19-17;3-2(4,5)1(6)7/h1-3,5-6,8,12-14H,4,7,9-11H2,(H,18,19,20);(H,6,7)/t12-,13-,14+;/m1./s1.
What are the key properties of [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).