(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide

C20H15F2N7O3S — CID 176812795

IUPAC(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CC[C@H](F)C2)ccc(F)c1Oc1ccc2ncc3ncnn3c2c1
InChIInChI=1S/C20H15F2N7O3S/c21-12-5-6-28(10-12)33(30,31)27-16-4-2-15(22)20(14(16)8-23)32-13-1-3-17-18(7-13)29-19(9-24-17)25-11-26-29/h1-4,7,9,11-12,27H,5-6,10H2/t12-/m0/s1
InChIKeyBDOMRIFPSRXZKM-LBPRGKRZSA-N
MW471.45 g/mol
LogP2.78
Rot. Bonds5

About (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide

(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 176812795) has the molecular formula C20H15F2N7O3S and a molecular weight of 471.45 g/mol. Its IUPAC name is (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID176812795
Molecular FormulaC20H15F2N7O3S
Molecular Weight471.45 g/mol
Exact Mass471.09
IUPAC Name(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CC[C@H](F)C2)ccc(F)c1Oc1ccc2ncc3ncnn3c2c1
InChIInChI=1S/C20H15F2N7O3S/c21-12-5-6-28(10-12)33(30,31)27-16-4-2-15(22)20(14(16)8-23)32-13-1-3-17-18(7-13)29-19(9-24-17)25-11-26-29/h1-4,7,9,11-12,27H,5-6,10H2/t12-/m0/s1
InChIKeyBDOMRIFPSRXZKM-LBPRGKRZSA-N
XLogP2.78
TPSA125.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-N-[2-cyano-4-fluoro-3-(3-methylbenzimidazol-5-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812893
N-[2-cyano-4-fluoro-3-(4-oxo-3-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
(3R)-N-[3-[3-(4-bromocyclohexyl)-4-oxoquinazolin-6-yl]oxy-2-cyano-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171470689
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
(3S)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 176812886
N-[2-cyano-4-fluoro-3-[4-oxo-3-[4-[4-(1-oxo-2-pentan-2-yl-3H-isoindol-5-yl)piperazin-1-yl]phenyl]quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174316002
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
(3R)-N-[2-cyano-3-[3-[4-[4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174224594
N-[2-cyano-4-fluoro-3-(3-fluoroimidazo[1,2-c]quinazolin-9-yl)oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812816
(3R)-N-[2-cyano-3-[3-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methoxymethyl]piperidin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174233497
(3R)-N-[2-cyano-3-[3-[2-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]ethyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazolin-6-yl]oxy-4-fluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 174224569
N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 176812795) is (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CC[C@H](F)C2)ccc(F)c1Oc1ccc2ncc3ncnn3c2c1.
What is the InChIKey of (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is BDOMRIFPSRXZKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15F2N7O3S/c21-12-5-6-28(10-12)33(30,31)27-16-4-2-15(22)20(14(16)8-23)32-13-1-3-17-18(7-13)29-19(9-24-17)25-11-26-29/h1-4,7,9,11-12,27H,5-6,10H2/t12-/m0/s1.
What are the key properties of (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 471.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-cyano-4-fluoro-3-([1,2,4]triazolo[1,5-a]quinoxalin-8-yloxy)phenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 176812795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).