6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C21H27FN6O — CID 156600442

IUPAC6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1Cc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cc2C1
InChIInChI=1S/C21H27FN6O/c1-27-9-12-3-4-15(5-13(12)10-27)24-21(29)20-17-6-16(14-8-23-28(2)11-14)18(22)7-19(17)25-26-20/h3-5,8,11,16-20,25-26H,6-7,9-10H2,1-2H3,(H,24,29)
InChIKeyDUNYZJQBOHFRDB-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.68
Rot. Bonds3

About 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600442) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID156600442
Molecular FormulaC21H27FN6O
Molecular Weight398.49 g/mol
Exact Mass398.22
IUPAC Name6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCN1Cc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cc2C1
InChIInChI=1S/C21H27FN6O/c1-27-9-12-3-4-15(5-13(12)10-27)24-21(29)20-17-6-16(14-8-23-28(2)11-14)18(22)7-19(17)25-26-20/h3-5,8,11,16-20,25-26H,6-7,9-10H2,1-2H3,(H,24,29)
InChIKeyDUNYZJQBOHFRDB-UHFFFAOYSA-N
XLogP1.68
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600442) is 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1Cc2ccc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cc2C1.
What is the InChIKey of 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is DUNYZJQBOHFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-27-9-12-3-4-15(5-13(12)10-27)24-21(29)20-17-6-16(14-8-23-28(2)11-14)18(22)7-19(17)25-26-20/h3-5,8,11,16-20,25-26H,6-7,9-10H2,1-2H3,(H,24,29).
What are the key properties of 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-methyl-1,3-dihydroisoindol-5-yl)-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).