2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide

C33H19F3N4O3S — CID 170100198

IUPAC2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(C3CC3C(=O)N=O)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H19F3N4O3S/c34-23-9-12-28-27(14-23)30(29-21(16-37)5-2-6-22(29)17-38)31(40(28)44(43)24-10-7-18(8-11-24)32(35)36)20-4-1-3-19(13-20)25-15-26(25)33(41)39-42/h1-14,25-26,32H,15H2
InChIKeyAWYCSWHNBWAJTE-UHFFFAOYSA-N
MW608.60 g/mol
LogP7.76
Rot. Bonds7

About 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide

2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide (PubChem CID 170100198) has the molecular formula C33H19F3N4O3S and a molecular weight of 608.60 g/mol. Its IUPAC name is 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide
PubChem CID170100198
Molecular FormulaC33H19F3N4O3S
Molecular Weight608.60 g/mol
Exact Mass608.11
IUPAC Name2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide
SMILESN#Cc1cccc(C#N)c1-c1c(-c2cccc(C3CC3C(=O)N=O)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12
InChIInChI=1S/C33H19F3N4O3S/c34-23-9-12-28-27(14-23)30(29-21(16-37)5-2-6-22(29)17-38)31(40(28)44(43)24-10-7-18(8-11-24)32(35)36)20-4-1-3-19(13-20)25-15-26(25)33(41)39-42/h1-14,25-26,32H,15H2
InChIKeyAWYCSWHNBWAJTE-UHFFFAOYSA-N
XLogP7.76
TPSA116.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-3-methylbenzoic acid
CID 170102788
3-chloro-4-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxylic acid
CID 170104082
2-[2-(3-bromophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-3-yl]benzene-1,3-dicarbonitrile
CID 147153342
5-chloro-4-[3-[3-(2-cyanothiophen-3-yl)-5-fluoro-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]-2-methyl-N-oxobenzamide
CID 170101864
N-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenyl]sulfonylacetamide
CID 156685936
4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoic acid
CID 156685841
methyl 4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3-fluorobenzoate
CID 156685545
methyl 2-[4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]-3,5-difluorophenoxy]acetate
CID 156685541
2-[2-[3-(4-formylcyclohexyl)phenyl]-5-methyl-1-[4-(1-phosphanylethyl)phenyl]sulfanylindol-3-yl]benzene-1,3-dicarbonitrile
CID 170095811
2-[[3-chloro-4-[3-[3-(2-cyano-6-isocyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfonyl-5-fluoroindol-2-yl]phenyl]benzoyl]-methylamino]ethanesulfonic acid
CID 156685709
1-[3-[3-(2-cyanothiophen-3-yl)-1-(4-methylphenyl)sulfinylindol-2-yl]phenyl]pyrrolidine-3-carboxylic acid;ethane
CID 153381162
2-[3-[1-(4-chlorophenyl)sulfonyl-5-fluoro-3-(2-isocyanothiophen-3-yl)indol-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156685586

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide?
The IUPAC name of 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide (CID 170100198) is 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide.
What is the SMILES notation for 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide?
The canonical SMILES for 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide is N#Cc1cccc(C#N)c1-c1c(-c2cccc(C3CC3C(=O)N=O)c2)n(S(=O)c2ccc(C(F)F)cc2)c2ccc(F)cc12.
What is the InChIKey of 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide?
The InChIKey is AWYCSWHNBWAJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F3N4O3S/c34-23-9-12-28-27(14-23)30(29-21(16-37)5-2-6-22(29)17-38)31(40(28)44(43)24-10-7-18(8-11-24)32(35)36)20-4-1-3-19(13-20)25-15-26(25)33(41)39-42/h1-14,25-26,32H,15H2.
What are the key properties of 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide?
2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide has a molecular weight of 608.60 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2,6-dicyanophenyl)-1-[4-(difluoromethyl)phenyl]sulfinyl-5-fluoroindol-2-yl]phenyl]-N-oxocyclopropane-1-carboxamide is sourced from PubChem (CID 170100198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).