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

C17H11BrF3N3O2 — CID 166499525

IUPAC(4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CCOc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C17H11BrF3N3O2/c18-11-2-1-10-14(13(11)19)25-4-3-17(10)8-24-7-9(6-22)5-12(15(24)23-17)26-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyCLBPZTSATZQURO-QGZVFWFLSA-N
MW426.19 g/mol
LogP3.82
Rot. Bonds2

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

(4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (PubChem CID 166499525) has the molecular formula C17H11BrF3N3O2 and a molecular weight of 426.19 g/mol. Its IUPAC name is (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.

Molecular Properties

Compound Name(4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
PubChem CID166499525
Molecular FormulaC17H11BrF3N3O2
Molecular Weight426.19 g/mol
Exact Mass425.00
IUPAC Name(4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CCOc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C17H11BrF3N3O2/c18-11-2-1-10-14(13(11)19)25-4-3-17(10)8-24-7-9(6-22)5-12(15(24)23-17)26-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyCLBPZTSATZQURO-QGZVFWFLSA-N
XLogP3.82
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.19
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The IUPAC name of (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (CID 166499525) is (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.
What is the SMILES notation for (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The canonical SMILES for (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is N#CC1=CN2C[C@@]3(CCOc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1.
What is the InChIKey of (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The InChIKey is CLBPZTSATZQURO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H11BrF3N3O2/c18-11-2-1-10-14(13(11)19)25-4-3-17(10)8-24-7-9(6-22)5-12(15(24)23-17)26-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1.
What are the key properties of (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
(4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile has a molecular weight of 426.19 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-8'-(difluoromethoxy)-8-fluorospiro[2,3-dihydrochromene-4,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is sourced from PubChem (CID 166499525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).