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

C18H11ClF5N3O2 — CID 163686236

IUPAC(4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H11ClF5N3O2/c19-13-9(6-25)1-2-11-14(13)28-4-3-17(11)8-27-7-10(18(22,23)24)5-12(15(27)26-17)29-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyJPCIKJPZOIYGKW-QGZVFWFLSA-N
MW431.75 g/mol
LogP4.49
Rot. Bonds2

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

(4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile (PubChem CID 163686236) has the molecular formula C18H11ClF5N3O2 and a molecular weight of 431.75 g/mol. Its IUPAC name is (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile.

Molecular Properties

Compound Name(4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile
PubChem CID163686236
Molecular FormulaC18H11ClF5N3O2
Molecular Weight431.75 g/mol
Exact Mass431.05
IUPAC Name(4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H11ClF5N3O2/c19-13-9(6-25)1-2-11-14(13)28-4-3-17(11)8-27-7-10(18(22,23)24)5-12(15(27)26-17)29-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyJPCIKJPZOIYGKW-QGZVFWFLSA-N
XLogP4.49
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.75
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile?
The IUPAC name of (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile (CID 163686236) is (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile.
What is the SMILES notation for (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile?
The canonical SMILES for (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile is N#Cc1ccc2c(c1Cl)OCC[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile?
The InChIKey is JPCIKJPZOIYGKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H11ClF5N3O2/c19-13-9(6-25)1-2-11-14(13)28-4-3-17(11)8-27-7-10(18(22,23)24)5-12(15(27)26-17)29-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1.
What are the key properties of (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile?
(4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile has a molecular weight of 431.75 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-chloro-8'-(difluoromethoxy)-6'-(trifluoromethyl)spiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-7-carbonitrile is sourced from PubChem (CID 163686236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).