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

C18H20F4N6O4 — CID 155853898

IUPACN-[[(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
SMILESCn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O2.C2HF3O2/c1-22-13(2-3-21-22)15(24)18-4-10-9-25-14-8-23(7-12(10)14)16-19-5-11(17)6-20-16;3-2(4,5)1(6)7/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,24);(H,6,7)/t10-,12+,14+;/m0./s1
InChIKeyVZYDQNWSAUKUHJ-HVLTWFEBSA-N
MW460.39 g/mol
LogP0.86
Rot. Bonds4

About 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

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 (PubChem CID 155853898) has the molecular formula C18H20F4N6O4 and a molecular weight of 460.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155853898
Molecular FormulaC18H20F4N6O4
Molecular Weight460.39 g/mol
Exact Mass460.15
IUPAC NameN-[[(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
SMILESCn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN6O2.C2HF3O2/c1-22-13(2-3-21-22)15(24)18-4-10-9-25-14-8-23(7-12(10)14)16-19-5-11(17)6-20-16;3-2(4,5)1(6)7/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,24);(H,6,7)/t10-,12+,14+;/m0./s1
InChIKeyVZYDQNWSAUKUHJ-HVLTWFEBSA-N
XLogP0.86
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[[(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812901
N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-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 155844499
N-[[(3S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]thiophene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155844158
N-[[(3R,3aR,6aR)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124812310
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-[[(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
1-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155830734
N-[[(3R,3aS,6aS)-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 124806474
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155852511
N-[[(3S,3aS,6aS)-5-(3-methylbutanoyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155862057
[(3R,3aR,6aR)-3-(2-pyridin-2-yloxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is VZYDQNWSAUKUHJ-HVLTWFEBSA-N. The full InChI is InChI=1S/C16H19FN6O2.C2HF3O2/c1-22-13(2-3-21-22)15(24)18-4-10-9-25-14-8-23(7-12(10)14)16-19-5-11(17)6-20-16;3-2(4,5)1(6)7/h2-3,5-6,10,12,14H,4,7-9H2,1H3,(H,18,24);(H,6,7)/t10-,12+,14+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 460.39 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155853898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).