[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C21H23F3N4O — CID 118880156

IUPAC[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)16-6-2-4-8-18(16)27-9-13-11-28(12-14(13)10-27)20(29)19-15-5-1-3-7-17(15)25-26-19/h2,4,6,8,13-14H,1,3,5,7,9-12H2,(H,25,26)/t13-,14+
InChIKeyBTOTUKKTLBYGQY-OKILXGFUSA-N
MW404.44 g/mol
LogP3.52
Rot. Bonds2

About [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 118880156) has the molecular formula C21H23F3N4O and a molecular weight of 404.44 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID118880156
Molecular FormulaC21H23F3N4O
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C21H23F3N4O/c22-21(23,24)16-6-2-4-8-18(16)27-9-13-11-28(12-14(13)10-27)20(29)19-15-5-1-3-7-17(15)25-26-19/h2,4,6,8,13-14H,1,3,5,7,9-12H2,(H,25,26)/t13-,14+
InChIKeyBTOTUKKTLBYGQY-OKILXGFUSA-N
XLogP3.52
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 118880155
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanone
CID 86297024
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 86297217
pyrimidin-2-yl-[2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 123611402
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 86303358
[(3aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
CID 130378121
N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110423268
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 135191281
1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 167785364
[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanone
CID 86304123
(5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methanone
CID 123931916
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 118880156) is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCC2)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is BTOTUKKTLBYGQY-OKILXGFUSA-N. The full InChI is InChI=1S/C21H23F3N4O/c22-21(23,24)16-6-2-4-8-18(16)27-9-13-11-28(12-14(13)10-27)20(29)19-15-5-1-3-7-17(15)25-26-19/h2,4,6,8,13-14H,1,3,5,7,9-12H2,(H,25,26)/t13-,14+.
What are the key properties of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 404.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 118880156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).