5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile

C52H41BrFN15O2 — CID 145344052

About 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile

5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 145344052) has the molecular formula C52H41BrFN15O2 and a molecular weight of 1006.90 g/mol. Its IUPAC name is 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile
• PubChem CID: 145344052
• Molecular Formula: C52H41BrFN15O2
• Molecular Weight: 1006.90 g/mol
• Exact Mass: 1005.27
• IUPAC Name: 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile
• SMILES: Cn1ncc(Br)c1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccc(Cn3nccc3Nc3nccc(-c4cc(C#N)c5c(c4)CCN5C(=O)Cc4cccnc4C4CC4)n3)cc2F)n1
• InChI: InChI=1S/C52H41BrFN15O2/c1-66-50(40(53)28-61-66)65-52-59-15-9-43(63-52)37-21-34-11-17-67(48(34)38(23-37)26-55)45(70)24-32-5-4-30(19-41(32)54)29-69-44(10-16-60-69)64-51-58-14-8-42(62-51)36-20-35-12-18-68(49(35)39(22-36)27-56)46(71)25-33-3-2-13-57-47(33)31-6-7-31/h2-5,8-10,13-16,19-23,28,31H,6-7,11-12,17-18,24-25,29H2,1H3,(H,58,62,64)(H,59,63,65)
• InChIKey: KNAVAFBICFWRAZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 212.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.90
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 145344052) is 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile is Cn1ncc(Br)c1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccc(Cn3nccc3Nc3nccc(-c4cc(C#N)c5c(c4)CCN5C(=O)Cc4cccnc4C4CC4)n3)cc2F)n1.

What is the InChIKey of 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile?

The InChIKey is KNAVAFBICFWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BrFN15O2/c1-66-50(40(53)28-61-66)65-52-59-15-9-43(63-52)37-21-34-11-17-67(48(34)38(23-37)26-55)45(70)24-32-5-4-30(19-41(32)54)29-69-44(10-16-60-69)64-51-58-14-8-42(62-51)36-20-35-12-18-68(49(35)39(22-36)27-56)46(71)25-33-3-2-13-57-47(33)31-6-7-31/h2-5,8-10,13-16,19-23,28,31H,6-7,11-12,17-18,24-25,29H2,1H3,(H,58,62,64)(H,59,63,65).

What are the key properties of 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile?

5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 1006.90 g/mol, XLogP of 8.25, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-[[4-[2-[5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-7-cyano-2,3-dihydroindol-1-yl]-2-oxoethyl]-3-fluorophenyl]methyl]pyrazol-3-yl]amino]pyrimidin-4-yl]-1-[2-(2-cyclopropyl-3-pyridinyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 145344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).