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

C17H11BrF3N3O — CID 163597954

IUPAC(3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CCc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C17H11BrF3N3O/c18-12-2-1-11-10(14(12)19)3-4-17(11)8-24-7-9(6-22)5-13(15(24)23-17)25-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyGVCSIPPXRNPBJY-QGZVFWFLSA-N
MW410.19 g/mol
LogP3.99
Rot. Bonds2

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

(3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (PubChem CID 163597954) has the molecular formula C17H11BrF3N3O and a molecular weight of 410.19 g/mol. Its IUPAC name is (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.

Molecular Properties

Compound Name(3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
PubChem CID163597954
Molecular FormulaC17H11BrF3N3O
Molecular Weight410.19 g/mol
Exact Mass409.00
IUPAC Name(3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile
SMILESN#CC1=CN2C[C@@]3(CCc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1
InChIInChI=1S/C17H11BrF3N3O/c18-12-2-1-11-10(14(12)19)3-4-17(11)8-24-7-9(6-22)5-13(15(24)23-17)25-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1
InChIKeyGVCSIPPXRNPBJY-QGZVFWFLSA-N
XLogP3.99
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 163565572
CID 163565572
CID 166499520
CID 166499520
CID 166499564
CID 166499564
CID 166499584
CID 166499584
CID 166499645
CID 166499645
CID 166499719
CID 166499719
CID 166499725
CID 166499725
CID 166499751
CID 166499751
CID 166499781
CID 166499781
CID 166499785
CID 166499785
CID 166499795
CID 166499795
CID 166499813
CID 166499813

Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The IUPAC name of (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile (CID 163597954) is (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile.
What is the SMILES notation for (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The canonical SMILES for (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is N#CC1=CN2C[C@@]3(CCc4c3ccc(Br)c4F)N=C2C(OC(F)F)=C1.
What is the InChIKey of (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
The InChIKey is GVCSIPPXRNPBJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H11BrF3N3O/c18-12-2-1-11-10(14(12)19)3-4-17(11)8-24-7-9(6-22)5-13(15(24)23-17)25-16(20)21/h1-2,5,7,16H,3-4,8H2/t17-/m1/s1.
What are the key properties of (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile?
(3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile has a molecular weight of 410.19 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-8'-(difluoromethoxy)-7-fluorospiro[1,2-dihydroindene-3,2'-3H-imidazo[1,2-a]pyridine]-6'-carbonitrile is sourced from PubChem (CID 163597954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).