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

C19H22F4N2O3 — CID 127022543

IUPAC[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,15-16H,1-2,7-11H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyPBXYDFFWNJYKER-IDVLALEDSA-N
MW402.39 g/mol
LogP3.16
Rot. Bonds3

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

[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022543) has the molecular formula C19H22F4N2O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022543
Molecular FormulaC19H22F4N2O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1
InChIInChI=1S/C17H21FN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,15-16H,1-2,7-11H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyPBXYDFFWNJYKER-IDVLALEDSA-N
XLogP3.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3,4-Difluorophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 53541325
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
CID 97458966
4-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458983
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone
CID 97459004
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluorophenyl)methanone
CID 97459005
2-[1-(4-fluorobenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134791967
2-[1-(2-fluorobenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134792662
2-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134794941
(3,4-difluorophenyl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428023
(3aS,6aS)-5-(4-fluorobenzoyl)-octahydropyrrolo[3,4-b]pyrrole
CID 43603967
(3aS*,6aS*)-2-cyclopentyl-5-(2-fluorobenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72874978
[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 118743989

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 127022543) is [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CC[C@H]2[C@H]1CCN2CC1CC1.
What is the InChIKey of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is PBXYDFFWNJYKER-IDVLALEDSA-N. The full InChI is InChI=1S/C17H21FN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-10-8-15-16(20)7-9-19(15)11-12-1-2-12;3-2(4,5)1(6)7/h3-6,12,15-16H,1-2,7-11H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).