1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

C18H14F5N5O2 — CID 177320974

About 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea

1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea (PubChem CID 177320974) has the molecular formula C18H14F5N5O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
• PubChem CID: 177320974
• Molecular Formula: C18H14F5N5O2
• Molecular Weight: 427.33 g/mol
• Exact Mass: 427.11
• IUPAC Name: 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea
• SMILES: Cc1c([C@@H](NC(=O)Nc2cnn(C(C)C#N)c2)C(F)(F)F)oc2c(F)cc(F)cc12
• InChI: InChI=1S/C18H14F5N5O2/c1-8(5-24)28-7-11(6-25-28)26-17(29)27-16(18(21,22)23)14-9(2)12-3-10(19)4-13(20)15(12)30-14/h3-4,6-8,16H,1-2H3,(H2,26,27,29)/t8?,16-/m1/s1
• InChIKey: DJQUBRMWJPIJCH-QGMFIHTFSA-N
• XLogP: 4.73
• TPSA: 95.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.33
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?

The IUPAC name of 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea (CID 177320974) is 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea.

What is the SMILES notation for 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?

The canonical SMILES for 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea is Cc1c([C@@H](NC(=O)Nc2cnn(C(C)C#N)c2)C(F)(F)F)oc2c(F)cc(F)cc12.

What is the InChIKey of 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?

The InChIKey is DJQUBRMWJPIJCH-QGMFIHTFSA-N. The full InChI is InChI=1S/C18H14F5N5O2/c1-8(5-24)28-7-11(6-25-28)26-17(29)27-16(18(21,22)23)14-9(2)12-3-10(19)4-13(20)15(12)30-14/h3-4,6-8,16H,1-2H3,(H2,26,27,29)/t8?,16-/m1/s1.

What are the key properties of 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea?

1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea has a molecular weight of 427.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-cyanoethyl)pyrazol-4-yl]-3-[(1R)-1-(5,7-difluoro-3-methyl-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]urea is sourced from PubChem (CID 177320974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).