N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide

C25H22ClF2N3O2S — CID 167495843

IUPACN-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)c1cccc(Oc2ncc(C)cc2NSc2ccc(Cl)c(C(C)(F)F)c2)c1
InChIInChI=1S/C25H22ClF2N3O2S/c1-5-7-23(32)31(4)17-8-6-9-18(13-17)33-24-22(12-16(2)15-29-24)30-34-19-10-11-21(26)20(14-19)25(3,27)28/h6,8-15,30H,1-4H3
InChIKeyNMQASNAAZZYRCD-UHFFFAOYSA-N
MW501.99 g/mol
LogP7.05
Rot. Bonds7

About N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide

N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide (PubChem CID 167495843) has the molecular formula C25H22ClF2N3O2S and a molecular weight of 501.99 g/mol. Its IUPAC name is N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide
PubChem CID167495843
Molecular FormulaC25H22ClF2N3O2S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC NameN-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)c1cccc(Oc2ncc(C)cc2NSc2ccc(Cl)c(C(C)(F)F)c2)c1
InChIInChI=1S/C25H22ClF2N3O2S/c1-5-7-23(32)31(4)17-8-6-9-18(13-17)33-24-22(12-16(2)15-29-24)30-34-19-10-11-21(26)20(14-19)25(3,27)28/h6,8-15,30H,1-4H3
InChIKeyNMQASNAAZZYRCD-UHFFFAOYSA-N
XLogP7.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.99
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-amino-5-methyl-2-pyridinyl)oxy]phenyl]-N-methylbut-2-ynamide
CID 167496006
methyl 3-[[5-chloro-3-[(3,4-dichlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzenecarboximidate
CID 143484859
[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-(7H-purin-6-yl)methanone
CID 143745115
4-[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]-N-methyl-2,3-dihydro-1,4-benzoxazin-7-amine;ethane
CID 167495887
(E)-N-[5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167496031
N-[3-[[3-[[4-chloro-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-3-(trifluoromethyl)phenyl]sulfamoyl]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 167496016
6-[3-(dimethylamino)phenoxy]-5-methylpyridine-3-carboxylic acid
CID 80632781
N-[3-chloro-4-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-5-methyl-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 167495878
N-[2-(4-amino-2-methoxyphenoxy)-5-methyl-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 167495752
2-[[5-chloro-3-[(4-chlorophenyl)sulfanylamino]-2-pyridinyl]oxy]benzoic acid
CID 143484840
(E)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1485961
(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 126074245

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide?
The IUPAC name of N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide (CID 167495843) is N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide.
What is the SMILES notation for N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide?
The canonical SMILES for N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)c1cccc(Oc2ncc(C)cc2NSc2ccc(Cl)c(C(C)(F)F)c2)c1.
What is the InChIKey of N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide?
The InChIKey is NMQASNAAZZYRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O2S/c1-5-7-23(32)31(4)17-8-6-9-18(13-17)33-24-22(12-16(2)15-29-24)30-34-19-10-11-21(26)20(14-19)25(3,27)28/h6,8-15,30H,1-4H3.
What are the key properties of N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide?
N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide has a molecular weight of 501.99 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[[4-chloro-3-(1,1-difluoroethyl)phenyl]sulfanylamino]-5-methyl-2-pyridinyl]oxy]phenyl]-N-methylbut-2-ynamide is sourced from PubChem (CID 167495843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).