[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol

C22H27F3N4O3S — CID 135191334

IUPAC[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol
SMILESCS(=O)(=O)N1CCc2c(C(O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n[nH]c2C1
InChIInChI=1S/C22H27F3N4O3S/c1-33(31,32)29-7-6-17-19(12-29)26-27-20(17)21(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-18(16)22(23,24)25/h2-5,13-15,21,30H,6-12H2,1H3,(H,26,27)/t13?,14-,15+,21?
InChIKeyMSSCYXYXIIAZRQ-QWMFCEPWSA-N
MW484.54 g/mol
LogP2.86
Rot. Bonds4

About [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol

[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol (PubChem CID 135191334) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol.

Molecular Properties

Compound Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol
PubChem CID135191334
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol
SMILESCS(=O)(=O)N1CCc2c(C(O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n[nH]c2C1
InChIInChI=1S/C22H27F3N4O3S/c1-33(31,32)29-7-6-17-19(12-29)26-27-20(17)21(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-18(16)22(23,24)25/h2-5,13-15,21,30H,6-12H2,1H3,(H,26,27)/t13?,14-,15+,21?
InChIKeyMSSCYXYXIIAZRQ-QWMFCEPWSA-N
XLogP2.86
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol?
The IUPAC name of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol (CID 135191334) is [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol.
What is the SMILES notation for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol?
The canonical SMILES for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol is CS(=O)(=O)N1CCc2c(C(O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n[nH]c2C1.
What is the InChIKey of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol?
The InChIKey is MSSCYXYXIIAZRQ-QWMFCEPWSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-33(31,32)29-7-6-17-19(12-29)26-27-20(17)21(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-18(16)22(23,24)25/h2-5,13-15,21,30H,6-12H2,1H3,(H,26,27)/t13?,14-,15+,21?.
What are the key properties of [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol?
[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol has a molecular weight of 484.54 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6-methylsulfonyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl)methanol is sourced from PubChem (CID 135191334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).