6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C23H31F2N7O2 — CID 156600471

About 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 156600471) has the molecular formula C23H31F2N7O2 and a molecular weight of 475.54 g/mol. Its IUPAC name is 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
• PubChem CID: 156600471
• Molecular Formula: C23H31F2N7O2
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.25
• IUPAC Name: 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
• SMILES: CN1CCC(Oc2ncc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cc2F)CC1
• InChI: InChI=1S/C23H31F2N7O2/c1-31-5-3-15(4-6-31)34-23-19(25)7-14(11-26-23)28-22(33)21-17-8-16(13-10-27-32(2)12-13)18(24)9-20(17)29-30-21/h7,10-12,15-18,20-21,29-30H,3-6,8-9H2,1-2H3,(H,28,33)
• InChIKey: YJKWFJOSHQNDJF-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-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-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 156600471) is 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-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-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-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-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is CN1CCC(Oc2ncc(NC(=O)C3NNC4CC(F)C(c5cnn(C)c5)CC43)cc2F)CC1.

What is the InChIKey of 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?

The InChIKey is YJKWFJOSHQNDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N7O2/c1-31-5-3-15(4-6-31)34-23-19(25)7-14(11-26-23)28-22(33)21-17-8-16(13-10-27-32(2)12-13)18(24)9-20(17)29-30-21/h7,10-12,15-18,20-21,29-30H,3-6,8-9H2,1-2H3,(H,28,33).

What are the key properties of 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?

6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[5-fluoro-6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 156600471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).