5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole

C25H22F3N3O3S — CID 67616581

IUPAC5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-35(32,33)22-7-8-23-18(12-22)10-11-31(23)24-9-6-20(13-29-24)34-21-15-30(16-21)14-17-2-4-19(5-3-17)25(26,27)28/h2-13,21H,14-16H2,1H3
InChIKeyHWAVRQKHKOTOGK-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.71
Rot. Bonds6

About 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole

5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole (PubChem CID 67616581) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole.

Molecular Properties

Compound Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole
PubChem CID67616581
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1
InChIInChI=1S/C25H22F3N3O3S/c1-35(32,33)22-7-8-23-18(12-22)10-11-31(23)24-9-6-20(13-29-24)34-21-15-30(16-21)14-17-2-4-19(5-3-17)25(26,27)28/h2-13,21H,14-16H2,1H3
InChIKeyHWAVRQKHKOTOGK-UHFFFAOYSA-N
XLogP4.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.71
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-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole?
The IUPAC name of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole (CID 67616581) is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole.
What is the SMILES notation for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole?
The canonical SMILES for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole is CS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)c1.
What is the InChIKey of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole?
The InChIKey is HWAVRQKHKOTOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-35(32,33)22-7-8-23-18(12-22)10-11-31(23)24-9-6-20(13-29-24)34-21-15-30(16-21)14-17-2-4-19(5-3-17)25(26,27)28/h2-13,21H,14-16H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole?
5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole has a molecular weight of 501.53 g/mol, XLogP of 4.71, 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-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]indole is sourced from PubChem (CID 67616581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).