9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one

C57H53F3N10O3 — CID 167078281

About 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one

9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one (PubChem CID 167078281) has the molecular formula C57H53F3N10O3 and a molecular weight of 983.11 g/mol. Its IUPAC name is 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one.

Molecular Properties

• Compound Name: 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one
• PubChem CID: 167078281
• Molecular Formula: C57H53F3N10O3
• Molecular Weight: 983.11 g/mol
• Exact Mass: 982.43
• IUPAC Name: 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one
• SMILES: Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC3(CCC3)CC1=O)N2c1ccc(C2C3=C(CC4(CC4)CC3=O)N(c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5n[nH]c(C(F)(F)F)c54)cn3)c3n[nH]c(C)c32)cc1
• InChI: InChI=1S/C57H53F3N10O3/c1-28-41-43(30-9-6-5-7-10-30)47-35(22-55(17-8-18-55)25-38(47)72)69(52(41)67-63-28)33-14-11-31(12-15-33)44-42-29(2)64-68-53(42)70(36-23-56(19-20-56)26-39(73)48(36)44)40-16-13-32(27-61-40)45-46-34(21-54(3,4)24-37(46)71)62-51-49(45)50(65-66-51)57(58,59)60/h5-7,9-16,27,43-45H,8,17-26H2,1-4H3,(H,63,67)(H,64,68)(H2,62,65,66)
• InChIKey: JUHSBBNDVVOYRM-UHFFFAOYSA-N
• XLogP: 11.84
• TPSA: 168.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.11
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one?

The IUPAC name of 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one (CID 167078281) is 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one.

What is the SMILES notation for 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one?

The canonical SMILES for 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one is Cc1[nH]nc2c1C(c1ccccc1)C1=C(CC3(CCC3)CC1=O)N2c1ccc(C2C3=C(CC4(CC4)CC3=O)N(c3ccc(C4C5=C(CC(C)(C)CC5=O)Nc5n[nH]c(C(F)(F)F)c54)cn3)c3n[nH]c(C)c32)cc1.

What is the InChIKey of 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one?

The InChIKey is JUHSBBNDVVOYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H53F3N10O3/c1-28-41-43(30-9-6-5-7-10-30)47-35(22-55(17-8-18-55)25-38(47)72)69(52(41)67-63-28)33-14-11-31(12-15-33)44-42-29(2)64-68-53(42)70(36-23-56(19-20-56)26-39(73)48(36)44)40-16-13-32(27-61-40)45-46-34(21-54(3,4)24-37(46)71)62-51-49(45)50(65-66-51)57(58,59)60/h5-7,9-16,27,43-45H,8,17-26H2,1-4H3,(H,63,67)(H,64,68)(H2,62,65,66).

What are the key properties of 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one?

9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one has a molecular weight of 983.11 g/mol, XLogP of 11.84, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[9-[5-[7,7-dimethyl-5-oxo-3-(trifluoromethyl)-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-4-yl]-2-pyridinyl]-3-methyl-5-oxospiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclopropane]-4-yl]phenyl]-3-methyl-4-phenylspiro[2,4,6,8-tetrahydropyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-5-one is sourced from PubChem (CID 167078281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).