3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C28H29F3N6O2 — CID 130270725

About 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270725) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130270725
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• SMILES: CN1CCC(Oc2ccc(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(CO)CN5)n3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-27(16-38)15-34-25-18(14-32)11-17(12-22(25)27)23-5-8-33-26(36-23)35-19-3-4-24(21(13-19)28(29,30)31)39-20-6-9-37(2)10-7-20/h3-5,8,11-13,20,34,38H,6-7,9-10,15-16H2,1-2H3,(H,33,35,36)
• InChIKey: MYXGKOSHVWIARL-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 106.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 130270725) is 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is CN1CCC(Oc2ccc(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(CO)CN5)n3)cc2C(F)(F)F)CC1.

What is the InChIKey of 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The InChIKey is MYXGKOSHVWIARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-27(16-38)15-34-25-18(14-32)11-17(12-22(25)27)23-5-8-33-26(36-23)35-19-3-4-24(21(13-19)28(29,30)31)39-20-6-9-37(2)10-7-20/h3-5,8,11-13,20,34,38H,6-7,9-10,15-16H2,1-2H3,(H,33,35,36).

What are the key properties of 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 538.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-3-methyl-5-[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).