5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole

C25H26F3N3O3S — CID 67616841

IUPAC5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CC4CC(C3)N4CC3(C(F)(F)F)CC3)cn2)c1
InChIInChI=1S/C25H26F3N3O3S/c1-35(32,33)21-3-4-22-16(10-21)6-9-30(22)23-5-2-19(14-29-23)34-20-12-17-11-18(13-20)31(17)15-24(7-8-24)25(26,27)28/h2-6,9-10,14,17-18,20H,7-8,11-13,15H2,1H3
InChIKeyDJAUTSOOQWBFBK-UHFFFAOYSA-N
MW505.56 g/mol
LogP4.76
Rot. Bonds6

About 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole

5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole (PubChem CID 67616841) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole.

Molecular Properties

Compound Name5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole
PubChem CID67616841
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC Name5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CC4CC(C3)N4CC3(C(F)(F)F)CC3)cn2)c1
InChIInChI=1S/C25H26F3N3O3S/c1-35(32,33)21-3-4-22-16(10-21)6-9-30(22)23-5-2-19(14-29-23)34-20-12-17-11-18(13-20)31(17)15-24(7-8-24)25(26,27)28/h2-6,9-10,14,17-18,20H,7-8,11-13,15H2,1H3
InChIKeyDJAUTSOOQWBFBK-UHFFFAOYSA-N
XLogP4.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole?
The IUPAC name of 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole (CID 67616841) is 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole.
What is the SMILES notation for 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole?
The canonical SMILES for 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole is CS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CC4CC(C3)N4CC3(C(F)(F)F)CC3)cn2)c1.
What is the InChIKey of 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole?
The InChIKey is DJAUTSOOQWBFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-35(32,33)21-3-4-22-16(10-21)6-9-30(22)23-5-2-19(14-29-23)34-20-12-17-11-18(13-20)31(17)15-24(7-8-24)25(26,27)28/h2-6,9-10,14,17-18,20H,7-8,11-13,15H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole?
5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole has a molecular weight of 505.56 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[5-[[6-[[1-(trifluoromethyl)cyclopropyl]methyl]-6-azabicyclo[3.1.1]heptan-3-yl]oxy]-2-pyridinyl]indole is sourced from PubChem (CID 67616841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).