4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile

C24H29FN8O2S — CID 166594677

IUPAC4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile
SMILESCC(C)n1cc(C2CCC(C#N)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C24H29FN8O2S/c1-12(2)33-11-17(15-6-4-13(9-26)21-16(15)10-28-32-21)20-22(27)30-24(31-23(20)33)29-19-7-5-14(8-18(19)25)36(3,34)35/h5,7-8,11-13,15-16,21,28,32H,4,6,10H2,1-3H3,(H3,27,29,30,31)
InChIKeyUSZBXBSJZODCRJ-UHFFFAOYSA-N
MW512.62 g/mol
LogP2.99
Rot. Bonds5

About 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile

4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile (PubChem CID 166594677) has the molecular formula C24H29FN8O2S and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile.

Molecular Properties

Compound Name4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile
PubChem CID166594677
Molecular FormulaC24H29FN8O2S
Molecular Weight512.62 g/mol
Exact Mass512.21
IUPAC Name4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile
SMILESCC(C)n1cc(C2CCC(C#N)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C24H29FN8O2S/c1-12(2)33-11-17(15-6-4-13(9-26)21-16(15)10-28-32-21)20-22(27)30-24(31-23(20)33)29-19-7-5-14(8-18(19)25)36(3,34)35/h5,7-8,11-13,15-16,21,28,32H,4,6,10H2,1-3H3,(H3,27,29,30,31)
InChIKeyUSZBXBSJZODCRJ-UHFFFAOYSA-N
XLogP2.99
TPSA150.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile?
The IUPAC name of 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile (CID 166594677) is 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile.
What is the SMILES notation for 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile?
The canonical SMILES for 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile is CC(C)n1cc(C2CCC(C#N)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile?
The InChIKey is USZBXBSJZODCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2S/c1-12(2)33-11-17(15-6-4-13(9-26)21-16(15)10-28-32-21)20-22(27)30-24(31-23(20)33)29-19-7-5-14(8-18(19)25)36(3,34)35/h5,7-8,11-13,15-16,21,28,32H,4,6,10H2,1-3H3,(H3,27,29,30,31).
What are the key properties of 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile?
4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 2.99, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(2-fluoro-4-methylsulfonylanilino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-7-carbonitrile is sourced from PubChem (CID 166594677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).