[2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite

C26H24F3IN6O3 — CID 155008970

About [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite

[2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite (PubChem CID 155008970) has the molecular formula C26H24F3IN6O3 and a molecular weight of 652.42 g/mol. Its IUPAC name is [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite.

Molecular Properties

• Compound Name: [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite
• PubChem CID: 155008970
• Molecular Formula: C26H24F3IN6O3
• Molecular Weight: 652.42 g/mol
• Exact Mass: 652.09
• IUPAC Name: [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite
• SMILES: COc1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OI)c2)cn1
• InChI: InChI=1S/C26H24F3IN6O3/c1-38-23-11-17(24(37)34-20-6-8-36(9-7-20)15-26(27,28)29)4-5-21(23)35-25-32-13-19(14-33-25)16-2-3-18(12-31)22(10-16)39-30/h2-5,10-11,13-14,20H,6-9,15H2,1H3,(H,34,37)(H,32,33,35)
• InChIKey: RBHCKIFIWWUVHB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.42
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite?

The IUPAC name of [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite (CID 155008970) is [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite.

What is the SMILES notation for [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite?

The canonical SMILES for [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite is COc1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(OI)c2)cn1.

What is the InChIKey of [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite?

The InChIKey is RBHCKIFIWWUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3IN6O3/c1-38-23-11-17(24(37)34-20-6-8-36(9-7-20)15-26(27,28)29)4-5-21(23)35-25-32-13-19(14-33-25)16-2-3-18(12-31)22(10-16)39-30/h2-5,10-11,13-14,20H,6-9,15H2,1H3,(H,34,37)(H,32,33,35).

What are the key properties of [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite?

[2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite has a molecular weight of 652.42 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-5-[2-[2-methoxy-4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamoyl]anilino]pyrimidin-5-yl]phenyl] hypoiodite is sourced from PubChem (CID 155008970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).