N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C24H21ClF3N5O4S — CID 170396853

IUPACN-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OC4CC4)c(C#N)c3)cc2)n1
InChIInChI=1S/C24H21ClF3N5O4S/c1-38(34,35)32-23-30-9-8-16(31-23)13-36-19-4-2-17(3-5-19)33(14-24(26,27)28)18-10-15(12-29)22(21(25)11-18)37-20-6-7-20/h2-5,8-11,20H,6-7,13-14H2,1H3,(H,30,31,32)
InChIKeyQRKIVJPTPFVJJS-UHFFFAOYSA-N
MW567.98 g/mol
LogP5.19
Rot. Bonds10

About N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170396853) has the molecular formula C24H21ClF3N5O4S and a molecular weight of 567.98 g/mol. Its IUPAC name is N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170396853
Molecular FormulaC24H21ClF3N5O4S
Molecular Weight567.98 g/mol
Exact Mass567.10
IUPAC NameN-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OC4CC4)c(C#N)c3)cc2)n1
InChIInChI=1S/C24H21ClF3N5O4S/c1-38(34,35)32-23-30-9-8-16(31-23)13-36-19-4-2-17(3-5-19)33(14-24(26,27)28)18-10-15(12-29)22(21(25)11-18)37-20-6-7-20/h2-5,8-11,20H,6-7,13-14H2,1H3,(H,30,31,32)
InChIKeyQRKIVJPTPFVJJS-UHFFFAOYSA-N
XLogP5.19
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-5-methylpyrimidin-2-yl]methanesulfonamide
CID 146484274
Masofaniten
CID 146484310
N-(3-(2-(4-(4-(3-fluorobenzyloxy)-3-chlorophenylamino)pyrimidin-5-yl)ethynyl)phenyl)methanesulfonamide
CID 44410700
2-[2-chloro-4-[[5-fluoro-2-[3-(sulfamoylmethyl)anilino]pyrimidin-4-yl]amino]phenoxy]-N,N-dimethylacetamide
CID 69283653
N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044796
3-Chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 166090902
N-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]methanesulfonamide
CID 166553233
N-[4-[[4-[2-[3-chloro-5-cyano-4-(3,3-difluorocyclobutyl)oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170355693
N-[4-[[4-[2-[3-chloro-5-cyano-4-(difluoromethoxy)phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170396730
N-[1-[5-[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-(2,2,2-trifluoroethyl)anilino]phenyl]pyrimidin-2-yl]azetidin-3-yl]methanesulfonamide
CID 170396755
N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170396832
N-[[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methyl]methanesulfonamide
CID 170396865

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170396853) is N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc(N(CC(F)(F)F)c3cc(Cl)c(OC4CC4)c(C#N)c3)cc2)n1.
What is the InChIKey of N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is QRKIVJPTPFVJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O4S/c1-38(34,35)32-23-30-9-8-16(31-23)13-36-19-4-2-17(3-5-19)33(14-24(26,27)28)18-10-15(12-29)22(21(25)11-18)37-20-6-7-20/h2-5,8-11,20H,6-7,13-14H2,1H3,(H,30,31,32).
What are the key properties of N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 567.98 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-chloro-5-cyano-4-cyclopropyloxy-N-(2,2,2-trifluoroethyl)anilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170396853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).