4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C26H24ClF3N6O3 — CID 130302055

IUPAC4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1cnc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(C1CCCN(CC(F)(F)F)C1=O)c1cccc(Cl)c12
InChIInChI=1S/C26H24ClF3N6O3/c27-17-3-1-4-18-20(17)25(24(39)36(18)19-5-2-8-35(23(19)38)14-26(28,29)30)6-9-34(10-7-25)22(37)16-11-15-13-32-33-21(15)31-12-16/h1,3-4,11-13,19H,2,5-10,14H2,(H,31,32,33)
InChIKeyGDCSESZFBYDZNI-UHFFFAOYSA-N
MW560.96 g/mol
LogP3.69
Rot. Bonds3

About 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130302055) has the molecular formula C26H24ClF3N6O3 and a molecular weight of 560.96 g/mol. Its IUPAC name is 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130302055
Molecular FormulaC26H24ClF3N6O3
Molecular Weight560.96 g/mol
Exact Mass560.16
IUPAC Name4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(c1cnc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(C1CCCN(CC(F)(F)F)C1=O)c1cccc(Cl)c12
InChIInChI=1S/C26H24ClF3N6O3/c27-17-3-1-4-18-20(17)25(24(39)36(18)19-5-2-8-35(23(19)38)14-26(28,29)30)6-9-34(10-7-25)22(37)16-11-15-13-32-33-21(15)31-12-16/h1,3-4,11-13,19H,2,5-10,14H2,(H,31,32,33)
InChIKeyGDCSESZFBYDZNI-UHFFFAOYSA-N
XLogP3.69
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.96
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301866
US10239876, Example 22
CID 124185530
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168298693
3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67972373
US10239876, Example 27
CID 124185532
US10239876, Example 69
CID 124185535
US10239876, Example 125
CID 124185547
US10239876, Example 132
CID 124185548
US10239876, Example 134
CID 124185554
US10239876, Example 2
CID 124185610
US10239876, Example 106
CID 124185628
US10239876, Example 94
CID 124185632

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130302055) is 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(c1cnc2[nH]ncc2c1)N1CCC2(CC1)C(=O)N(C1CCCN(CC(F)(F)F)C1=O)c1cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is GDCSESZFBYDZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c27-17-3-1-4-18-20(17)25(24(39)36(18)19-5-2-8-35(23(19)38)14-26(28,29)30)6-9-34(10-7-25)22(37)16-11-15-13-32-33-21(15)31-12-16/h1,3-4,11-13,19H,2,5-10,14H2,(H,31,32,33).
What are the key properties of 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 560.96 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130302055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).