4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide

C27H22F6N8O3 — CID 146305325

About 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide

4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide (PubChem CID 146305325) has the molecular formula C27H22F6N8O3 and a molecular weight of 620.51 g/mol. Its IUPAC name is 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide
• PubChem CID: 146305325
• Molecular Formula: C27H22F6N8O3
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.17
• IUPAC Name: 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC(C(F)(F)F)C(F)(F)F)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C27H22F6N8O3/c1-15(12-41-14-35-13-38-41)44-21-7-16(3-4-18(21)9-34)19-10-36-25(37-11-19)39-20-6-5-17(8-22(20)43-2)23(42)40-24(26(28,29)30)27(31,32)33/h3-8,10-11,13-15,24H,12H2,1-2H3,(H,40,42)(H,36,37,39)
• InChIKey: FRCVIDSEWXHDTB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide?

The IUPAC name of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide (CID 146305325) is 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide.

What is the SMILES notation for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide?

The canonical SMILES for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide is COc1cc(C(=O)NC(C(F)(F)F)C(F)(F)F)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cncn3)c2)cn1.

What is the InChIKey of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide?

The InChIKey is FRCVIDSEWXHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N8O3/c1-15(12-41-14-35-13-38-41)44-21-7-16(3-4-18(21)9-34)19-10-36-25(37-11-19)39-20-6-5-17(8-22(20)43-2)23(42)40-24(26(28,29)30)27(31,32)33/h3-8,10-11,13-15,24H,12H2,1-2H3,(H,40,42)(H,36,37,39).

What are the key properties of 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide?

4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide has a molecular weight of 620.51 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[4-cyano-3-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 146305325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).