N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide

C22H19F2N5O4S — CID 176812948

IUPACN-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CCC2CF)ccc(F)c1Oc1ccc2ncn(C3CC3)c(=O)c2c1
InChIInChI=1S/C22H19F2N5O4S/c23-10-14-7-8-29(14)34(31,32)27-20-6-4-18(24)21(17(20)11-25)33-15-3-5-19-16(9-15)22(30)28(12-26-19)13-1-2-13/h3-6,9,12-14,27H,1-2,7-8,10H2
InChIKeyMLHOUOAYBSQQSV-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.23
Rot. Bonds7

About N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide

N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide (PubChem CID 176812948) has the molecular formula C22H19F2N5O4S and a molecular weight of 487.49 g/mol. Its IUPAC name is N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
PubChem CID176812948
Molecular FormulaC22H19F2N5O4S
Molecular Weight487.49 g/mol
Exact Mass487.11
IUPAC NameN-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
SMILESN#Cc1c(NS(=O)(=O)N2CCC2CF)ccc(F)c1Oc1ccc2ncn(C3CC3)c(=O)c2c1
InChIInChI=1S/C22H19F2N5O4S/c23-10-14-7-8-29(14)34(31,32)27-20-6-4-18(24)21(17(20)11-25)33-15-3-5-19-16(9-15)22(30)28(12-26-19)13-1-2-13/h3-6,9,12-14,27H,1-2,7-8,10H2
InChIKeyMLHOUOAYBSQQSV-UHFFFAOYSA-N
XLogP3.23
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide with MolForge

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Related Compounds

N-[2-cyano-4-fluoro-3-(3-methoxy-4-oxoquinazolin-6-yl)oxyphenyl]-2-(fluoromethyl)azetidine-1-sulfonamide
CID 176812879
(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-piperidin-4-ylquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 171429493
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-5-azaspiro[2.3]hexane-5-sulfonamide
CID 176812910
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-(difluoromethyl)azetidine-1-sulfonamide
CID 176812859
N-[2-cyano-4-fluoro-3-[3-(1-fluorocyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812962
6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[4-[(4S)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoro-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]cyclohexyl]-4-oxoquinazoline
CID 177011963
N-[2-cyano-4-fluoro-3-[3-(1-methylcyclopropyl)-4-oxoquinazolin-6-yl]oxyphenyl]-2-azaspiro[3.3]heptane-2-sulfonamide
CID 176812953
N-[2-cyano-4-fluoro-3-[4-oxo-3-(4-piperazin-1-ylphenyl)quinazolin-6-yl]oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 171429591
2-[3-(3-azaspiro[5.5]undecan-9-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168027
2-[3-(2-azaspiro[4.5]decan-8-yl)-4-oxoquinazolin-6-yl]oxy-6-[[ethyl(methyl)amino]sulfanylamino]-3-fluorobenzonitrile
CID 166168481

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The IUPAC name of N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide (CID 176812948) is N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The canonical SMILES for N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide is N#Cc1c(NS(=O)(=O)N2CCC2CF)ccc(F)c1Oc1ccc2ncn(C3CC3)c(=O)c2c1.
What is the InChIKey of N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
The InChIKey is MLHOUOAYBSQQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4S/c23-10-14-7-8-29(14)34(31,32)27-20-6-4-18(24)21(17(20)11-25)33-15-3-5-19-16(9-15)22(30)28(12-26-19)13-1-2-13/h3-6,9,12-14,27H,1-2,7-8,10H2.
What are the key properties of N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide?
N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide has a molecular weight of 487.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-3-(3-cyclopropyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-2-(fluoromethyl)azetidine-1-sulfonamide is sourced from PubChem (CID 176812948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).