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

C19H21F3N6O4 — CID 155844734

IUPAC[(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-2-6-21-22-8-12)23-7-3-14-13(10-23)11-25-15(14)9-20-17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,8,13-15H,3,7,9-11H2,(H,18,19,20);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyXLSCSZSSGDWVDB-QRWISWEOSA-N
MW454.41 g/mol
LogP1.49
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]-pyridazin-4-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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844734) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 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]-pyridazin-4-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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844734
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1
InChIInChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-2-6-21-22-8-12)23-7-3-14-13(10-23)11-25-15(14)9-20-17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,8,13-15H,3,7,9-11H2,(H,18,19,20);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyXLSCSZSSGDWVDB-QRWISWEOSA-N
XLogP1.49
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-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]-pyridazin-4-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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844734) is [(1R,3aR,7aR)-1-[(pyrimidin-2-ylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyridazin-4-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]-pyridazin-4-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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XLSCSZSSGDWVDB-QRWISWEOSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/c24-16(12-2-6-21-22-8-12)23-7-3-14-13(10-23)11-25-15(14)9-20-17-18-4-1-5-19-17;3-2(4,5)1(6)7/h1-2,4-6,8,13-15H,3,7,9-11H2,(H,18,19,20);(H,6,7)/t13-,14-,15+;/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]-pyridazin-4-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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).