1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 155830733

IUPAC1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2C[C@@H]3[C@H](CN4CCCC4=O)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-13(2)22-8-14(6-19-22)7-20-10-16-15(12-24-17(16)11-20)9-21-5-3-4-18(21)23;3-2(4,5)1(6)7/h6,8,13,15-17H,3-5,7,9-12H2,1-2H3;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyQFKSJUFZUOKRPO-UATJXVQHSA-N
MW446.47 g/mol
LogP2.17
Rot. Bonds5

About 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155830733) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155830733
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2C[C@@H]3[C@H](CN4CCCC4=O)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.C2HF3O2/c1-13(2)22-8-14(6-19-22)7-20-10-16-15(12-24-17(16)11-20)9-21-5-3-4-18(21)23;3-2(4,5)1(6)7/h6,8,13,15-17H,3-5,7,9-12H2,1-2H3;(H,6,7)/t15-,16-,17-;/m1./s1
InChIKeyQFKSJUFZUOKRPO-UATJXVQHSA-N
XLogP2.17
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155830733) is 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)n1cc(CN2C[C@@H]3[C@H](CN4CCCC4=O)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QFKSJUFZUOKRPO-UATJXVQHSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c1-13(2)22-8-14(6-19-22)7-20-10-16-15(12-24-17(16)11-20)9-21-5-3-4-18(21)23;3-2(4,5)1(6)7/h6,8,13,15-17H,3-5,7,9-12H2,1-2H3;(H,6,7)/t15-,16-,17-;/m1./s1.
What are the key properties of 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(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]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).