6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one

C27H25F3N6O2 — CID 122620492

About 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one

6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one (PubChem CID 122620492) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one.

Molecular Properties

• Compound Name: 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one
• PubChem CID: 122620492
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one
• SMILES: Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cn(Cc2cccnc2)cc1C(F)(F)F
• InChI: InChI=1S/C27H25F3N6O2/c1-26(2,38)25-32-11-19(12-33-25)18-6-7-21-23(9-18)36(34(3)24(21)37)15-20-14-35(16-22(20)27(28,29)30)13-17-5-4-8-31-10-17/h4-12,14,16,38H,13,15H2,1-3H3
• InChIKey: LWXDQEAOMCTCKI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 90.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one?

The IUPAC name of 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one (CID 122620492) is 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one.

What is the SMILES notation for 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one?

The canonical SMILES for 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one is Cn1c(=O)c2ccc(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cn(Cc2cccnc2)cc1C(F)(F)F.

What is the InChIKey of 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one?

The InChIKey is LWXDQEAOMCTCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-26(2,38)25-32-11-19(12-33-25)18-6-7-21-23(9-18)36(34(3)24(21)37)15-20-14-35(16-22(20)27(28,29)30)13-17-5-4-8-31-10-17/h4-12,14,16,38H,13,15H2,1-3H3.

What are the key properties of 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one?

6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one has a molecular weight of 522.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one is sourced from PubChem (CID 122620492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).