5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

C27H28F3N3O6S2 — CID 58081021

IUPAC5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1
InChIInChI=1S/C27H28F3N3O6S2/c1-41(35,36)24-3-2-19(14-31-24)38-20-10-16-11-22(33-25(16)23(13-20)39-18-5-8-37-9-6-18)26-32-15-21(40-26)12-17(34)4-7-27(28,29)30/h2-3,10-11,13-14,18,21,33H,4-9,12,15H2,1H3
InChIKeyKFQVHBYIHOHWKJ-UHFFFAOYSA-N
MW611.66 g/mol
LogP5.48
Rot. Bonds10

About 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (PubChem CID 58081021) has the molecular formula C27H28F3N3O6S2 and a molecular weight of 611.66 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
PubChem CID58081021
Molecular FormulaC27H28F3N3O6S2
Molecular Weight611.66 g/mol
Exact Mass611.14
IUPAC Name5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1
InChIInChI=1S/C27H28F3N3O6S2/c1-41(35,36)24-3-2-19(14-31-24)38-20-10-16-11-22(33-25(16)23(13-20)39-18-5-8-37-9-6-18)26-32-15-21(40-26)12-17(34)4-7-27(28,29)30/h2-3,10-11,13-14,18,21,33H,4-9,12,15H2,1H3
InChIKeyKFQVHBYIHOHWKJ-UHFFFAOYSA-N
XLogP5.48
TPSA119.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (CID 58081021) is 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is CS(=O)(=O)c1ccc(Oc2cc(OC3CCOCC3)c3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1.
What is the InChIKey of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The InChIKey is KFQVHBYIHOHWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6S2/c1-41(35,36)24-3-2-19(14-31-24)38-20-10-16-11-22(33-25(16)23(13-20)39-18-5-8-37-9-6-18)26-32-15-21(40-26)12-17(34)4-7-27(28,29)30/h2-3,10-11,13-14,18,21,33H,4-9,12,15H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one has a molecular weight of 611.66 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-7-(oxan-4-yloxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is sourced from PubChem (CID 58081021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).