N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H22F3N7O4 — CID 155852253

IUPACN-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)NC[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.C2HF3O2/c1-23-6-2-3-14(23)18(26)19-7-12-10-27-15-9-24(8-13(12)15)17-5-4-16-21-20-11-25(16)22-17;3-2(4,5)1(6)7/h2-6,11-13,15H,7-10H2,1H3,(H,19,26);(H,6,7)/t12-,13-,15-;/m1./s1
InChIKeyBMISWPIHMXMGDJ-VJKSBRAMSA-N
MW481.44 g/mol
LogP0.98
Rot. Bonds4

About N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852253) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852253
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC NameN-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cccc1C(=O)NC[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O2.C2HF3O2/c1-23-6-2-3-14(23)18(26)19-7-12-10-27-15-9-24(8-13(12)15)17-5-4-16-21-20-11-25(16)22-17;3-2(4,5)1(6)7/h2-6,11-13,15H,7-10H2,1H3,(H,19,26);(H,6,7)/t12-,13-,15-;/m1./s1
InChIKeyBMISWPIHMXMGDJ-VJKSBRAMSA-N
XLogP0.98
TPSA126.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155852253) is N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)NC[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BMISWPIHMXMGDJ-VJKSBRAMSA-N. The full InChI is InChI=1S/C18H21N7O2.C2HF3O2/c1-23-6-2-3-14(23)18(26)19-7-12-10-27-15-9-24(8-13(12)15)17-5-4-16-21-20-11-25(16)22-17;3-2(4,5)1(6)7/h2-6,11-13,15H,7-10H2,1H3,(H,19,26);(H,6,7)/t12-,13-,15-;/m1./s1.
What are the key properties of N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.44 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aS,6aS)-5-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).