1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea

C87H69F13N20O7 — CID 160745707

About 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea

1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 160745707) has the molecular formula C87H69F13N20O7 and a molecular weight of 1753.62 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 160745707
• Molecular Formula: C87H69F13N20O7
• Molecular Weight: 1753.62 g/mol
• Exact Mass: 1752.55
• IUPAC Name: 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea
• SMILES: COc1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2C(F)(F)F)c1.COc1ccccc1NC(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1C(F)(F)F.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)c(C(F)(F)F)c3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)c(C(F)(F)F)c3)c12
• InChI: InChI=1S/3C22H18F3N5O2.C21H15F4N5O/c1-12-9-26-20-18(12)19(27-11-28-20)14-4-7-17(16(8-14)22(23,24)25)30-21(32)29-15-5-2-13(10-31)3-6-15;1-12-10-26-20-18(12)19(27-11-28-20)13-6-7-17(16(8-13)22(23,24)25)30-21(31)29-14-4-3-5-15(9-14)32-2;1-12-10-26-20-18(12)19(27-11-28-20)13-7-8-15(14(9-13)22(23,24)25)29-21(31)30-16-5-3-4-6-17(16)32-2;1-11-9-26-19-17(11)18(27-10-28-19)12-5-6-16(15(7-12)21(23,24)25)30-20(31)29-14-4-2-3-13(22)8-14/h2-9,11,31H,10H2,1H3,(H,26,27,28)(H2,29,30,32);2*3-11H,1-2H3,(H,26,27,28)(H2,29,30,31);2-10H,1H3,(H,26,27,28)(H2,29,30,31)
• InChIKey: RWDYVEKKNZJJQC-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 369.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.62
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea (CID 160745707) is 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea is COc1cccc(NC(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2C(F)(F)F)c1.COc1ccccc1NC(=O)Nc1ccc(-c2ncnc3[nH]cc(C)c23)cc1C(F)(F)F.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)c(C(F)(F)F)c3)c12.Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cccc(F)c4)c(C(F)(F)F)c3)c12.

What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea?

The InChIKey is RWDYVEKKNZJJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H18F3N5O2.C21H15F4N5O/c1-12-9-26-20-18(12)19(27-11-28-20)14-4-7-17(16(8-14)22(23,24)25)30-21(32)29-15-5-2-13(10-31)3-6-15;1-12-10-26-20-18(12)19(27-11-28-20)13-6-7-17(16(8-13)22(23,24)25)30-21(31)29-14-4-3-5-15(9-14)32-2;1-12-10-26-20-18(12)19(27-11-28-20)13-7-8-15(14(9-13)22(23,24)25)29-21(31)30-16-5-3-4-6-17(16)32-2;1-11-9-26-19-17(11)18(27-10-28-19)12-5-6-16(15(7-12)21(23,24)25)30-20(31)29-14-4-2-3-13(22)8-14/h2-9,11,31H,10H2,1H3,(H,26,27,28)(H2,29,30,32);2*3-11H,1-2H3,(H,26,27,28)(H2,29,30,31);2-10H,1H3,(H,26,27,28)(H2,29,30,31).

What are the key properties of 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea?

1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea has a molecular weight of 1753.62 g/mol, XLogP of 22.03, 15 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(2-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea;1-(3-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 160745707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).