N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

C24H23F3N6O4S — CID 90114463

About N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90114463) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
• PubChem CID: 90114463
• Molecular Formula: C24H23F3N6O4S
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.15
• IUPAC Name: N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
• SMILES: COc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C24H23F3N6O4S/c1-36-21-12-15(6-9-28-21)20-13-19-22(31-20)29-14-30-23(19)33-10-7-16(8-11-33)32-38(34,35)18-4-2-17(3-5-18)37-24(25,26)27/h2-6,9,12-14,16,32H,7-8,10-11H2,1H3,(H,29,30,31)
• InChIKey: QMCAKHZCYZVSRK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The IUPAC name of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90114463) is N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide.

What is the SMILES notation for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The canonical SMILES for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is COc1cc(-c2cc3c(N4CCC(NS(=O)(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3[nH]2)ccn1.

What is the InChIKey of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

The InChIKey is QMCAKHZCYZVSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c1-36-21-12-15(6-9-28-21)20-13-19-22(31-20)29-14-30-23(19)33-10-7-16(8-11-33)32-38(34,35)18-4-2-17(3-5-18)37-24(25,26)27/h2-6,9,12-14,16,32H,7-8,10-11H2,1H3,(H,29,30,31).

What are the key properties of N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide?

N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 548.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90114463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).