8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one

C24H24F3N7O3 — CID 159297121

IUPAC8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CCC(F)(F)F)CN1CN(c2cccnc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1=O
InChIInChI=1S/C24H24F3N7O3/c25-24(26,27)4-3-19(35)14-33-15-34(18-2-1-7-28-13-18)23(22(33)37)5-8-32(9-6-23)21(36)17-10-16-12-30-31-20(16)29-11-17/h1-2,7,10-13H,3-6,8-9,14-15H2,(H,29,30,31)
InChIKeyLAWFLRTVDBKVME-UHFFFAOYSA-N
MW515.50 g/mol
LogP2.55
Rot. Bonds6

About 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 159297121) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID159297121
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC Name8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CCC(F)(F)F)CN1CN(c2cccnc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1=O
InChIInChI=1S/C24H24F3N7O3/c25-24(26,27)4-3-19(35)14-33-15-34(18-2-1-7-28-13-18)23(22(33)37)5-8-32(9-6-23)21(36)17-10-16-12-30-31-20(16)29-11-17/h1-2,7,10-13H,3-6,8-9,14-15H2,(H,29,30,31)
InChIKeyLAWFLRTVDBKVME-UHFFFAOYSA-N
XLogP2.55
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 159297121) is 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C(CCC(F)(F)F)CN1CN(c2cccnc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1=O.
What is the InChIKey of 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is LAWFLRTVDBKVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c25-24(26,27)4-3-19(35)14-33-15-34(18-2-1-7-28-13-18)23(22(33)37)5-8-32(9-6-23)21(36)17-10-16-12-30-31-20(16)29-11-17/h1-2,7,10-13H,3-6,8-9,14-15H2,(H,29,30,31).
What are the key properties of 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 515.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1-pyridin-3-yl-3-(5,5,5-trifluoro-2-oxopentyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 159297121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).