6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile

C25H18F3N5O3S — CID 58933371

IUPAC6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1cc3c(C#N)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F
InChIInChI=1S/C25H18F3N5O3S/c1-15-3-6-17(7-4-15)37(34,35)33-23(10-19-21(11-29)30-14-31-24(19)33)20-12-32(13-25(26,27)28)22-8-5-16(36-2)9-18(20)22/h3-10,12,14H,13H2,1-2H3
InChIKeyHPCHVBJPNFPYML-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.04
Rot. Bonds5

About 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile

6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 58933371) has the molecular formula C25H18F3N5O3S and a molecular weight of 525.51 g/mol. Its IUPAC name is 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile
PubChem CID58933371
Molecular FormulaC25H18F3N5O3S
Molecular Weight525.51 g/mol
Exact Mass525.11
IUPAC Name6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile
SMILESCOc1ccc2c(c1)c(-c1cc3c(C#N)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F
InChIInChI=1S/C25H18F3N5O3S/c1-15-3-6-17(7-4-15)37(34,35)33-23(10-19-21(11-29)30-14-31-24(19)33)20-12-32(13-25(26,27)28)22-8-5-16(36-2)9-18(20)22/h3-10,12,14H,13H2,1-2H3
InChIKeyHPCHVBJPNFPYML-UHFFFAOYSA-N
XLogP5.04
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 58933371) is 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile is COc1ccc2c(c1)c(-c1cc3c(C#N)ncnc3n1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F.
What is the InChIKey of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile?
The InChIKey is HPCHVBJPNFPYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3S/c1-15-3-6-17(7-4-15)37(34,35)33-23(10-19-21(11-29)30-14-31-24(19)33)20-12-32(13-25(26,27)28)22-8-5-16(36-2)9-18(20)22/h3-10,12,14H,13H2,1-2H3.
What are the key properties of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile?
6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 525.51 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 58933371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).