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

C24H20F3N7O3 — CID 130301957

IUPAC2-[4-cyano-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)13-30-18(35)12-34-17-3-1-2-14(9-28)19(17)23(22(34)37)4-6-33(7-5-23)21(36)16-8-15-11-31-32-20(15)29-10-16/h1-3,8,10-11H,4-7,12-13H2,(H,30,35)(H,29,31,32)
InChIKeyBSVRYZQKYXCEMK-UHFFFAOYSA-N
MW511.46 g/mol
LogP2.03
Rot. Bonds4

About 2-[4-cyano-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-cyano-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 130301957) has the molecular formula C24H20F3N7O3 and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-[4-cyano-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-cyano-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 CID130301957
Molecular FormulaC24H20F3N7O3
Molecular Weight511.46 g/mol
Exact Mass511.16
IUPAC Name2-[4-cyano-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESN#Cc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F
InChIInChI=1S/C24H20F3N7O3/c25-24(26,27)13-30-18(35)12-34-17-3-1-2-14(9-28)19(17)23(22(34)37)4-6-33(7-5-23)21(36)16-8-15-11-31-32-20(15)29-10-16/h1-3,8,10-11H,4-7,12-13H2,(H,30,35)(H,29,31,32)
InChIKeyBSVRYZQKYXCEMK-UHFFFAOYSA-N
XLogP2.03
TPSA135.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-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-cyano-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 130301957) is 2-[4-cyano-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-cyano-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-cyano-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 N#Cc1cccc2c1C1(CCN(C(=O)c3cnc4[nH]ncc4c3)CC1)C(=O)N2CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[4-cyano-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 BSVRYZQKYXCEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3/c25-24(26,27)13-30-18(35)12-34-17-3-1-2-14(9-28)19(17)23(22(34)37)4-6-33(7-5-23)21(36)16-8-15-11-31-32-20(15)29-10-16/h1-3,8,10-11H,4-7,12-13H2,(H,30,35)(H,29,31,32).
What are the key properties of 2-[4-cyano-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-cyano-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 511.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-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 130301957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).