3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

C21H25FN8O2 — CID 146047394

IUPAC3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
SMILESCCc1ncc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)nc1C#N
InChIInChI=1S/C21H25FN8O2/c1-4-12-15(9-23)26-17(10-24-12)27-16-8-14(18-20(28-16)29-30(2)21(18)31)25-13-7-5-6-11(22)19(13)32-3/h5-7,10,14,16,18,20,25,28-29H,4,8H2,1-3H3,(H,26,27)
InChIKeyKDJQKFOJCJTCQO-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.19
Rot. Bonds6

About 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile

3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047394) has the molecular formula C21H25FN8O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
PubChem CID146047394
Molecular FormulaC21H25FN8O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile
SMILESCCc1ncc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)nc1C#N
InChIInChI=1S/C21H25FN8O2/c1-4-12-15(9-23)26-17(10-24-12)27-16-8-14(18-20(28-16)29-30(2)21(18)31)25-13-7-5-6-11(22)19(13)32-3/h5-7,10,14,16,18,20,25,28-29H,4,8H2,1-3H3,(H,26,27)
InChIKeyKDJQKFOJCJTCQO-UHFFFAOYSA-N
XLogP1.19
TPSA127.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile (CID 146047394) is 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is CCc1ncc(NC2CC(Nc3cccc(F)c3OC)C3C(=O)N(C)NC3N2)nc1C#N.
What is the InChIKey of 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is KDJQKFOJCJTCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN8O2/c1-4-12-15(9-23)26-17(10-24-12)27-16-8-14(18-20(28-16)29-30(2)21(18)31)25-13-7-5-6-11(22)19(13)32-3/h5-7,10,14,16,18,20,25,28-29H,4,8H2,1-3H3,(H,26,27).
What are the key properties of 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile?
3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 440.48 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).