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

C25H28ClFN8O — CID 146569783

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

5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 146569783) has the molecular formula C25H28ClFN8O and a molecular weight of 511.01 g/mol. Its IUPAC name is 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 146569783
• Molecular Formula: C25H28ClFN8O
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.21
• IUPAC Name: 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: CN1CCC(F)(Cn2nc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)CC1
• InChI: InChI=1S/C25H28ClFN8O/c1-24(15-36)13-30-22-17(12-28)9-16(10-18(22)24)19-3-6-29-23(31-19)32-21-11-20(26)33-35(21)14-25(27)4-7-34(2)8-5-25/h3,6,9-11,30,36H,4-5,7-8,13-15H2,1-2H3,(H,29,31,32)
• InChIKey: AKHGTWDUFLSFQW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 114.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 146569783) is 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

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

The canonical SMILES for 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CCC(F)(Cn2nc(Cl)cc2Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)CC1.

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

The InChIKey is AKHGTWDUFLSFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN8O/c1-24(15-36)13-30-22-17(12-28)9-16(10-18(22)24)19-3-6-29-23(31-19)32-21-11-20(26)33-35(21)14-25(27)4-7-34(2)8-5-25/h3,6,9-11,30,36H,4-5,7-8,13-15H2,1-2H3,(H,29,31,32).

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

5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 511.01 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-chloro-1-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyrazol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 146569783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).