2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

C21H19F3N2O4S2 — CID 10458032

IUPAC2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C21H19F3N2O4S2/c1-32(29,30)15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)31-14-6-4-13(5-7-14)21(22,23)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,28)
InChIKeyLNPWCFLOKKYSBZ-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.96
Rot. Bonds5

About 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid

2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (PubChem CID 10458032) has the molecular formula C21H19F3N2O4S2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
PubChem CID10458032
Molecular FormulaC21H19F3N2O4S2
Molecular Weight484.52 g/mol
Exact Mass484.07
IUPAC Name2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
SMILESCS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O
InChIInChI=1S/C21H19F3N2O4S2/c1-32(29,30)15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)31-14-6-4-13(5-7-14)21(22,23)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,28)
InChIKeyLNPWCFLOKKYSBZ-UHFFFAOYSA-N
XLogP4.96
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The IUPAC name of 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid (CID 10458032) is 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid.
What is the SMILES notation for 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The canonical SMILES for 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is CS(=O)(=O)c1ccnc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCCC1CC(=O)O.
What is the InChIKey of 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
The InChIKey is LNPWCFLOKKYSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4S2/c1-32(29,30)15-8-9-25-20-17(15)19(18-12(11-16(27)28)3-2-10-26(18)20)31-14-6-4-13(5-7-14)21(22,23)24/h4-9,12H,2-3,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid?
2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid has a molecular weight of 484.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid is sourced from PubChem (CID 10458032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).