(3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C26H31FN8O — CID 145427893

About (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 145427893) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 145427893
• Molecular Formula: C26H31FN8O
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: Cc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)n(CC2(F)CCN(C)CC2)n1
• InChI: InChI=1S/C26H31FN8O/c1-17-10-22(35(33-17)15-26(27)5-8-34(3)9-6-26)32-24-29-7-4-21(31-24)18-11-19(13-28)23-20(12-18)25(2,16-36)14-30-23/h4,7,10-12,30,36H,5-6,8-9,14-16H2,1-3H3,(H,29,31,32)/t25-/m1/s1
• InChIKey: DFYCYQVLVISVKA-RUZDIDTESA-N
• XLogP: 3.37
• TPSA: 114.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 145427893) is (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is Cc1cc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)n(CC2(F)CCN(C)CC2)n1.

What is the InChIKey of (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is DFYCYQVLVISVKA-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31FN8O/c1-17-10-22(35(33-17)15-26(27)5-8-34(3)9-6-26)32-24-29-7-4-21(31-24)18-11-19(13-28)23-20(12-18)25(2,16-36)14-30-23/h4,7,10-12,30,36H,5-6,8-9,14-16H2,1-3H3,(H,29,31,32)/t25-/m1/s1.

What are the key properties of (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 490.59 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[2-[[2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]-5-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145427893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).