N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C23H17ClF3N5O4S — CID 166044796

IUPACN-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C23H17ClF3N5O4S/c1-37(33,34)31-22-29-6-4-16(30-22)12-35-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)36-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31)
InChIKeyWUTQNXYKQBMWSC-UHFFFAOYSA-N
MW551.93 g/mol
LogP4.84
Rot. Bonds8

About N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044796) has the molecular formula C23H17ClF3N5O4S and a molecular weight of 551.93 g/mol. Its IUPAC name is N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044796
Molecular FormulaC23H17ClF3N5O4S
Molecular Weight551.93 g/mol
Exact Mass551.06
IUPAC NameN-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1
InChIInChI=1S/C23H17ClF3N5O4S/c1-37(33,34)31-22-29-6-4-16(30-22)12-35-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)36-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31)
InChIKeyWUTQNXYKQBMWSC-UHFFFAOYSA-N
XLogP4.84
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 166044796) is N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1nccc(COc2ccc3c(ccn3-c3cc(Cl)c(OCC(F)(F)F)c(C#N)c3)c2)n1.
What is the InChIKey of N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is WUTQNXYKQBMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O4S/c1-37(33,34)31-22-29-6-4-16(30-22)12-35-18-2-3-20-14(9-18)5-7-32(20)17-8-15(11-28)21(19(24)10-17)36-13-23(25,26)27/h2-10H,12-13H2,1H3,(H,29,30,31).
What are the key properties of N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 551.93 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).