N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C21H25F3N4O4 — CID 155847672

IUPACN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3[C@@H](CNC(=O)c4ccccc4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-14(7-21-22)10-23-11-17-16(13-25-18(17)12-23)8-20-19(24)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,9,16-18H,8,10-13H2,1H3,(H,20,24);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyHPIUEBIKWRTRJT-QQBJDQAASA-N
MW454.45 g/mol
LogP1.93
Rot. Bonds5

About N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 155847672) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID155847672
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC NameN-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2C[C@@H]3[C@@H](CNC(=O)c4ccccc4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-14(7-21-22)10-23-11-17-16(13-25-18(17)12-23)8-20-19(24)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,9,16-18H,8,10-13H2,1H3,(H,20,24);(H,6,7)/t16-,17+,18+;/m0./s1
InChIKeyHPIUEBIKWRTRJT-QQBJDQAASA-N
XLogP1.93
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide
CID 133142810
N-[[(3R,3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 125245186
N-[[(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 125244505
N-[[(3R,3aS,6aS)-5-(furan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863745
3-[[(3R,3aS,6aS)-5-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155849842
N-[[(3S,3aS,6aS)-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851965
(3R,3aR,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155839609
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155853898
N-[[(3R,3aS,6aS)-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155853274
N-[[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155848128
N-[[(3S,3aS,6aS)-5-propan-2-ylsulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155865580
N-[[(3S,3aR,6aR)-5-[(3-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide
CID 124796875

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 155847672) is N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3[C@@H](CNC(=O)c4ccccc4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HPIUEBIKWRTRJT-QQBJDQAASA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-22-9-14(7-21-22)10-23-11-17-16(13-25-18(17)12-23)8-20-19(24)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,9,16-18H,8,10-13H2,1H3,(H,20,24);(H,6,7)/t16-,17+,18+;/m0./s1.
What are the key properties of N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).