4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile

C24H29FN4O2 — CID 126591975

IUPAC4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile
SMILESCOc1ccc2n[nH]c(C(C)(C)CC(=O)N3CC4CC5CC3CC(C#N)(C5)C4)c2c1F
InChIInChI=1S/C24H29FN4O2/c1-23(2,22-20-17(27-28-22)4-5-18(31-3)21(20)25)11-19(30)29-12-15-6-14-7-16(29)10-24(8-14,9-15)13-26/h4-5,14-16H,6-12H2,1-3H3,(H,27,28)
InChIKeyYDABIYFZWFUSJA-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.31
Rot. Bonds4

About 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile

4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile (PubChem CID 126591975) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile
PubChem CID126591975
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile
SMILESCOc1ccc2n[nH]c(C(C)(C)CC(=O)N3CC4CC5CC3CC(C#N)(C5)C4)c2c1F
InChIInChI=1S/C24H29FN4O2/c1-23(2,22-20-17(27-28-22)4-5-18(31-3)21(20)25)11-19(30)29-12-15-6-14-7-16(29)10-24(8-14,9-15)13-26/h4-5,14-16H,6-12H2,1-3H3,(H,27,28)
InChIKeyYDABIYFZWFUSJA-UHFFFAOYSA-N
XLogP4.31
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(5-cyano-2-azatricyclo[3.3.1.13,7]decan-2-yl)-2-methyl-4-oxobutanimidoyl]-3-fluoro-4-methoxyphenyl]-methylazanium
CID 147172423
2-[3-fluoro-3-(4-fluoro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[6.2.2.04,9]dodecane-7-carbonitrile
CID 129114780
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-2-azatricyclo[5.3.1.04,9]undecane-9-carbonitrile
CID 129113754
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-[2-(2-hydroxy-2-methylpropyl)-4,6-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 129115303
2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113755
N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
N-(5-cyano-2-methoxyphenyl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 49286489
2-[[5-[(E)-3-(1-adamantyl)-3-oxoprop-1-enyl]-2-methoxyphenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19571178
3-(4-fluoro-5-methoxy-1H-indol-3-yl)-1-(3-hydroxy-3,7-dimethyl-9-azabicyclo[3.3.1]nonan-9-yl)butan-1-one
CID 129115223
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
N-(5-cyano-2-adamantyl)-2-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 66887384
(E)-1-(1-adamantyl)-3-[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]prop-2-en-1-one
CID 19571266

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile?
The IUPAC name of 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile (CID 126591975) is 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile.
What is the SMILES notation for 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile?
The canonical SMILES for 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile is COc1ccc2n[nH]c(C(C)(C)CC(=O)N3CC4CC5CC3CC(C#N)(C5)C4)c2c1F.
What is the InChIKey of 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile?
The InChIKey is YDABIYFZWFUSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-23(2,22-20-17(27-28-22)4-5-18(31-3)21(20)25)11-19(30)29-12-15-6-14-7-16(29)10-24(8-14,9-15)13-26/h4-5,14-16H,6-12H2,1-3H3,(H,27,28).
What are the key properties of 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile?
4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile has a molecular weight of 424.52 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluoro-5-methoxy-2H-indazol-3-yl)-3-methylbutanoyl]-4-azatricyclo[4.3.1.13,8]undecane-1-carbonitrile is sourced from PubChem (CID 126591975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).