3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

C23H17ClF3N5O2S — CID 166090902

IUPAC3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCSNc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C23H17ClF3N5O2S/c1-35-31-22-29-6-4-16(30-22)12-33-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)34-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31)
InChIKeyMSANHTKGAFRTPF-UHFFFAOYSA-N
MW519.94 g/mol
LogP6.16
Rot. Bonds8

About 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile

3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 166090902) has the molecular formula C23H17ClF3N5O2S and a molecular weight of 519.94 g/mol. Its IUPAC name is 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID166090902
Molecular FormulaC23H17ClF3N5O2S
Molecular Weight519.94 g/mol
Exact Mass519.07
IUPAC Name3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile
SMILESCSNc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C23H17ClF3N5O2S/c1-35-31-22-29-6-4-16(30-22)12-33-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)34-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31)
InChIKeyMSANHTKGAFRTPF-UHFFFAOYSA-N
XLogP6.16
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.94
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 56851288
2-[4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 56849701
2-[4-({3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 16738528
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-[2-(propan-2-ylamino)ethoxy]ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 57548544
N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-5-(2-ethoxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 57597177
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 57597237
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methoxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 57597285
1-[2-[4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-(2-methoxyethyl)urea
CID 57597292
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 57597307
N-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
CID 57597360
2-[4-({3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 59453230
2-[4-({3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]phenyl}amino)-5H-pyrrolo-[3,2-d]pyrimidin-5-yl]ethanol
CID 59453317

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile (CID 166090902) is 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is CSNc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1.
What is the InChIKey of 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is MSANHTKGAFRTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S/c1-35-31-22-29-6-4-16(30-22)12-33-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)34-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31).
What are the key properties of 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile?
3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 519.94 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]indol-1-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 166090902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).