1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C₆₂H₄₇F₈N₁₅O₃ — CID 158150529

About 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 158150529) has the molecular formula C₆₂H₄₇F₈N₁₅O₃ and a molecular weight of 1202.14 g/mol. Its IUPAC name is 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 158150529
• Molecular Formula: C₆₂H₄₇F₈N₁₅O₃
• Molecular Weight: 1202.14 g/mol
• Exact Mass: 1201.39
• IUPAC Name: 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4[nH]ncc34)cc2)c1.Cc1cc(-c2cncc3[nH]ncc23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cncc3[nH]ncc23)cc1F
• InChI: InChI=1S/C21H16F3N5O.C21H18FN5O.C20H13F4N5O/c1-12-7-13(16-9-25-11-19-17(16)10-26-29-19)5-6-18(12)28-20(30)27-15-4-2-3-14(8-15)21(22,23)24;1-2-13-3-8-18(22)19(9-13)26-21(28)25-15-6-4-14(5-7-15)16-10-23-12-20-17(16)11-24-27-20;21-16-6-11(14-8-25-10-18-15(14)9-26-29-18)4-5-17(16)28-19(30)27-13-3-1-2-12(7-13)20(22,23)24/h2-11H,1H3,(H,26,29)(H2,27,28,30);3-12H,2H2,1H3,(H,24,27)(H2,25,26,28);1-10H,(H,26,29)(H2,27,28,30)
• InChIKey: FVAYHGQFGRXZJG-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 248.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.14
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 158150529) is 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4[nH]ncc34)cc2)c1.Cc1cc(-c2cncc3[nH]ncc23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cncc3[nH]ncc23)cc1F.

What is the InChIKey of 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is FVAYHGQFGRXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O.C21H18FN5O.C20H13F4N5O/c1-12-7-13(16-9-25-11-19-17(16)10-26-29-19)5-6-18(12)28-20(30)27-15-4-2-3-14(8-15)21(22,23)24;1-2-13-3-8-18(22)19(9-13)26-21(28)25-15-6-4-14(5-7-15)16-10-23-12-20-17(16)11-24-27-20;21-16-6-11(14-8-25-10-18-15(14)9-26-29-18)4-5-17(16)28-19(30)27-13-3-1-2-12(7-13)20(22,23)24/h2-11H,1H3,(H,26,29)(H2,27,28,30);3-12H,2H2,1H3,(H,24,27)(H2,25,26,28);1-10H,(H,26,29)(H2,27,28,30).

What are the key properties of 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1202.14 g/mol, XLogP of 15.99, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethyl-2-fluorophenyl)-3-[4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]urea;1-[2-fluoro-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-[2-methyl-4-(1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158150529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158150529 — identifiers, structure, computed properties (public domain)

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