2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

C24H25F4N7O3 — CID 138692028

IUPAC2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CN(c2ccc(F)cc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1O)NCC(F)(F)F
InChIInChI=1S/C24H25F4N7O3/c25-17-1-3-18(4-2-17)35-14-34(12-19(36)30-13-24(26,27)28)22(38)23(35)5-7-33(8-6-23)21(37)16-9-15-11-31-32-20(15)29-10-16/h1-4,9-11,22,38H,5-8,12-14H2,(H,30,36)(H,29,31,32)
InChIKeyGTDUHGUMMJZVSN-UHFFFAOYSA-N
MW535.50 g/mol
LogP1.85
Rot. Bonds5

About 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 138692028) has the molecular formula C24H25F4N7O3 and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID138692028
Molecular FormulaC24H25F4N7O3
Molecular Weight535.50 g/mol
Exact Mass535.20
IUPAC Name2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CN(c2ccc(F)cc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1O)NCC(F)(F)F
InChIInChI=1S/C24H25F4N7O3/c25-17-1-3-18(4-2-17)35-14-34(12-19(36)30-13-24(26,27)28)22(38)23(35)5-7-33(8-6-23)21(37)16-9-15-11-31-32-20(15)29-10-16/h1-4,9-11,22,38H,5-8,12-14H2,(H,30,36)(H,29,31,32)
InChIKeyGTDUHGUMMJZVSN-UHFFFAOYSA-N
XLogP1.85
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

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
2-[4-bromo-5-fluoro-1'-(1H-indazole-5-carbonyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 130323550
2-[8-(6-amino-5-methanimidoylpyridine-3-carbonyl)-1-(3-chloro-5-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 145226362
4,5-dichloro-1-(2-oxopropyl)-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 145350446
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 55508084
2-[2-(2-chlorophenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 120757638
1-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]-4-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
CID 130302067
2-[2-(4-ethylphenyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide;hydrochloride
CID 120758156
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780
1-cyclopropyl-2-[4-(6-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
CID 75391181
N-[(4-fluorophenyl)methyl]-2-[8-(4-methoxybenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3249616
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(1H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423654

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 138692028) is 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CN(c2ccc(F)cc2)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)C1O)NCC(F)(F)F.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GTDUHGUMMJZVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O3/c25-17-1-3-18(4-2-17)35-14-34(12-19(36)30-13-24(26,27)28)22(38)23(35)5-7-33(8-6-23)21(37)16-9-15-11-31-32-20(15)29-10-16/h1-4,9-11,22,38H,5-8,12-14H2,(H,30,36)(H,29,31,32).
What are the key properties of 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 535.50 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-hydroxy-8-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 138692028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).