7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane

C36H36F3N7O3S — CID 144915542

About 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane

7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane (PubChem CID 144915542) has the molecular formula C36H36F3N7O3S and a molecular weight of 703.79 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane
• PubChem CID: 144915542
• Molecular Formula: C36H36F3N7O3S
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.26
• IUPAC Name: 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane
• SMILES: CC.COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1
• InChI: InChI=1S/C34H30F3N7O3S.C2H6/c1-21-8-10-22(11-9-21)29-30(34(35,36)37)42-31(41-29)23-13-16-43(17-14-23)32-26-19-27(24-12-15-38-28(18-24)47-2)44(33(26)40-20-39-32)48(45,46)25-6-4-3-5-7-25;1-2/h3-12,15,18-20,23H,13-14,16-17H2,1-2H3,(H,41,42);1-2H3
• InChIKey: SHEJFXZJZRSCMB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane?

The IUPAC name of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane (CID 144915542) is 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane.

What is the SMILES notation for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane?

The canonical SMILES for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane is CC.COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3n2S(=O)(=O)c2ccccc2)ccn1.

What is the InChIKey of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane?

The InChIKey is SHEJFXZJZRSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N7O3S.C2H6/c1-21-8-10-22(11-9-21)29-30(34(35,36)37)42-31(41-29)23-13-16-43(17-14-23)32-26-19-27(24-12-15-38-28(18-24)47-2)44(33(26)40-20-39-32)48(45,46)25-6-4-3-5-7-25;1-2/h3-12,15,18-20,23H,13-14,16-17H2,1-2H3,(H,41,42);1-2H3.

What are the key properties of 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane?

7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane has a molecular weight of 703.79 g/mol, XLogP of 7.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrrolo[2,3-d]pyrimidine;ethane is sourced from PubChem (CID 144915542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).