N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C22H30F3N5O4 — CID 155828365

IUPACN-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2C[C@@H]3[C@H](CNC(=O)c4cccn4C)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-14(2)25-10-15(7-22-25)9-24-11-17-16(13-27-19(17)12-24)8-21-20(26)18-5-4-6-23(18)3;3-2(4,5)1(6)7/h4-7,10,14,16-17,19H,8-9,11-13H2,1-3H3,(H,21,26);(H,6,7)/t16-,17-,19-;/m1./s1
InChIKeyCAFFBPPVURITQT-KXPMFKKKSA-N
MW485.51 g/mol
LogP2.31
Rot. Bonds6

About N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828365) has the molecular formula C22H30F3N5O4 and a molecular weight of 485.51 g/mol. Its IUPAC name is N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828365
Molecular FormulaC22H30F3N5O4
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC NameN-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cc(CN2C[C@@H]3[C@H](CNC(=O)c4cccn4C)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5O2.C2HF3O2/c1-14(2)25-10-15(7-22-25)9-24-11-17-16(13-27-19(17)12-24)8-21-20(26)18-5-4-6-23(18)3;3-2(4,5)1(6)7/h4-7,10,14,16-17,19H,8-9,11-13H2,1-3H3,(H,21,26);(H,6,7)/t16-,17-,19-;/m1./s1
InChIKeyCAFFBPPVURITQT-KXPMFKKKSA-N
XLogP2.31
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(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-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-propan-2-ylpyrazol-4-yl)methyl]-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-propan-2-ylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828365) is N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)n1cc(CN2C[C@@H]3[C@H](CNC(=O)c4cccn4C)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CAFFBPPVURITQT-KXPMFKKKSA-N. The full InChI is InChI=1S/C20H29N5O2.C2HF3O2/c1-14(2)25-10-15(7-22-25)9-24-11-17-16(13-27-19(17)12-24)8-21-20(26)18-5-4-6-23(18)3;3-2(4,5)1(6)7/h4-7,10,14,16-17,19H,8-9,11-13H2,1-3H3,(H,21,26);(H,6,7)/t16-,17-,19-;/m1./s1.
What are the key properties of N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(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-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).