[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F4N4O3 — CID 155828577

IUPAC[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2ccc(F)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.C2HF3O2/c1-21-12-14(10-20-21)18(24)23-9-7-16-17(23)6-8-22(16)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,10,12,16-17H,6-9,11H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyCXCRQJFMWUUHAE-PPPUBMIESA-N
MW442.41 g/mol
LogP2.68
Rot. Bonds3

About [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828577) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155828577
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2ccc(F)cc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.C2HF3O2/c1-21-12-14(10-20-21)18(24)23-9-7-16-17(23)6-8-22(16)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,10,12,16-17H,6-9,11H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyCXCRQJFMWUUHAE-PPPUBMIESA-N
XLogP2.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,6aR)-1-(furan-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155860039
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827705
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(2-fluoro-4-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155865153
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693486
[(3aR,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-pyridinyl)methanone;tris(2,2,2-trifluoroacetic acid)
CID 155823764
[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(3-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155846849
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021565
(3aR,7aR)-1-[(4-fluorophenyl)methyl]-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824677
[(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(furan-2-yl)methanone
CID 97459164
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
2-[(3aS,6aR)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;2,2,2-trifluoroacetic acid
CID 171693190

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828577) is [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3Cc2ccc(F)cc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is CXCRQJFMWUUHAE-PPPUBMIESA-N. The full InChI is InChI=1S/C18H21FN4O.C2HF3O2/c1-21-12-14(10-20-21)18(24)23-9-7-16-17(23)6-8-22(16)11-13-2-4-15(19)5-3-13;3-2(4,5)1(6)7/h2-5,10,12,16-17H,6-9,11H2,1H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).