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

C25H20F3N5O3S — CID 71171527

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

6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 71171527) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile
• PubChem CID: 71171527
• Molecular Formula: C25H20F3N5O3S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.12
• IUPAC Name: 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile
• SMILES: COc1ccc2c(c1)c(C1Cc3c(C#N)ncnc3N1S(=O)(=O)c1ccc(C)cc1)cn2CC(F)(F)F
• InChI: InChI=1S/C25H20F3N5O3S/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/h3-9,12,14,23H,10,13H2,1-2H3
• InChIKey: PZBVUWRNTVMUFQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 101.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The IUPAC name of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 71171527) is 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[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)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[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)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The InChIKey is PZBVUWRNTVMUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/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/h3-9,12,14,23H,10,13H2,1-2H3.

What are the key properties of 6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile?

6-[5-methoxy-1-(2,2,2-trifluoroethyl)indol-3-yl]-7-(4-methylphenyl)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 527.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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)sulfonyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 71171527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).