(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]

C17H12F6N2OS — CID 166499710

IUPAC(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1ccc2c(c1)CSC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C17H12F6N2OS/c18-11-1-2-12-9(3-11)6-27-8-16(12)7-25-5-10(17(21,22)23)4-13(14(25)24-16)26-15(19)20/h1-5,15H,6-8H2/t16-/m0/s1
InChIKeyPVQPNZZDUXYHKC-INIZCTEOSA-N
MW406.35 g/mol
LogP4.56
Rot. Bonds2

About (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]

(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499710) has the molecular formula C17H12F6N2OS and a molecular weight of 406.35 g/mol. Its IUPAC name is (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499710
Molecular FormulaC17H12F6N2OS
Molecular Weight406.35 g/mol
Exact Mass406.06
IUPAC Name(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1ccc2c(c1)CSC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C17H12F6N2OS/c18-11-1-2-12-9(3-11)6-27-8-16(12)7-25-5-10(17(21,22)23)4-13(14(25)24-16)26-15(19)20/h1-5,15H,6-8H2/t16-/m0/s1
InChIKeyPVQPNZZDUXYHKC-INIZCTEOSA-N
XLogP4.56
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine] (CID 166499710) is (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine] is Fc1ccc2c(c1)CSC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is PVQPNZZDUXYHKC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12F6N2OS/c18-11-1-2-12-9(3-11)6-27-8-16(12)7-25-5-10(17(21,22)23)4-13(14(25)24-16)26-15(19)20/h1-5,15H,6-8H2/t16-/m0/s1.
What are the key properties of (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine]?
(4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 406.35 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8'-(difluoromethoxy)-7-fluoro-6'-(trifluoromethyl)spiro[1,3-dihydroisothiochromene-4,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).