1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid

C74H63F12N17O7 — CID 159585517

About 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid

1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid (PubChem CID 159585517) has the molecular formula C74H63F12N17O7 and a molecular weight of 1530.41 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 159585517
• Molecular Formula: C74H63F12N17O7
• Molecular Weight: 1530.41 g/mol
• Exact Mass: 1529.49
• IUPAC Name: 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid
• SMILES: Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(CN3CCOCC3)ncc21.Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c(CN3CCOCC3)ncc21.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(C(=O)O)c(C(F)(F)F)c4)cc3)cncc21
• InChI: InChI=1S/C26H23F5N6O2.C26H24F4N6O2.C22H16F3N5O3/c1-36-23-13-32-22(14-37-6-8-39-9-7-37)24(17(23)12-33-36)15-2-5-20(19(28)10-15)34-25(38)35-21-11-16(26(29,30)31)3-4-18(21)27;1-35-23-14-31-22(15-36-8-10-38-11-9-36)24(19(23)13-32-35)16-2-5-18(6-3-16)33-25(37)34-21-12-17(26(28,29)30)4-7-20(21)27;1-30-19-11-26-9-16(17(19)10-27-30)12-2-4-13(5-3-12)28-21(33)29-14-6-7-15(20(31)32)18(8-14)22(23,24)25/h2-5,10-13H,6-9,14H2,1H3,(H2,34,35,38);2-7,12-14H,8-11,15H2,1H3,(H2,33,34,37);2-11H,1H3,(H,31,32)(H2,28,29,33)
• InChIKey: MJOGUVUDDFCPQX-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 277.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.41
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid (CID 159585517) is 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)c(CN3CCOCC3)ncc21.Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c(CN3CCOCC3)ncc21.Cn1ncc2c(-c3ccc(NC(=O)Nc4ccc(C(=O)O)c(C(F)(F)F)c4)cc3)cncc21.

What is the InChIKey of 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid?

The InChIKey is MJOGUVUDDFCPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O2.C26H24F4N6O2.C22H16F3N5O3/c1-36-23-13-32-22(14-37-6-8-39-9-7-37)24(17(23)12-33-36)15-2-5-20(19(28)10-15)34-25(38)35-21-11-16(26(29,30)31)3-4-18(21)27;1-35-23-14-31-22(15-36-8-10-38-11-9-36)24(19(23)13-32-35)16-2-5-18(6-3-16)33-25(37)34-21-12-17(26(28,29)30)4-7-20(21)27;1-30-19-11-26-9-16(17(19)10-27-30)12-2-4-13(5-3-12)28-21(33)29-14-6-7-15(20(31)32)18(8-14)22(23,24)25/h2-5,10-13H,6-9,14H2,1H3,(H2,34,35,38);2-7,12-14H,8-11,15H2,1H3,(H2,33,34,37);2-11H,1H3,(H,31,32)(H2,28,29,33).

What are the key properties of 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid?

1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 1530.41 g/mol, XLogP of 15.67, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-5-(morpholin-4-ylmethyl)pyrazolo[3,4-c]pyridin-4-yl]phenyl]urea;4-[[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]carbamoylamino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 159585517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).