2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H23F3N6O3 — CID 130323641

IUPAC2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c1-14-3-2-4-17-19(14)23(22(36)33(17)12-18(34)29-13-24(25,26)27)5-7-32(8-6-23)21(35)16-9-15-11-30-31-20(15)28-10-16/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyKHWNIEKKFXPXTH-UHFFFAOYSA-N
MW500.48 g/mol
LogP2.47
Rot. Bonds4

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

2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130323641) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130323641
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c1-14-3-2-4-17-19(14)23(22(36)33(17)12-18(34)29-13-24(25,26)27)5-7-32(8-6-23)21(35)16-9-15-11-30-31-20(15)28-10-16/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyKHWNIEKKFXPXTH-UHFFFAOYSA-N
XLogP2.47
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130323641) is 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KHWNIEKKFXPXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-14-3-2-4-17-19(14)23(22(36)33(17)12-18(34)29-13-24(25,26)27)5-7-32(8-6-23)21(35)16-9-15-11-30-31-20(15)28-10-16/h2-4,9-11H,5-8,12-13H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 500.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130323641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).