1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C26H23FN10 — CID 176675310

About 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 176675310) has the molecular formula C26H23FN10 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 176675310
• Molecular Formula: C26H23FN10
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.21
• IUPAC Name: 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc([C@@H]3C[C@@H](F)CN3)c(-n3nc(C#N)cc3C)n2)nn1
• InChI: InChI=1S/C26H23FN10/c1-15-3-7-24(34-33-15)31-18-4-6-23-22(11-18)30-14-36(23)25-8-5-20(21-10-17(27)13-29-21)26(32-25)37-16(2)9-19(12-28)35-37/h3-9,11,14,17,21,29H,10,13H2,1-2H3,(H,31,34)/t17-,21+/m1/s1
• InChIKey: NACLOSKNZYIKPC-UTKZUKDTSA-N
• XLogP: 4.00
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 176675310) is 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1ccc(Nc2ccc3c(c2)ncn3-c2ccc([C@@H]3C[C@@H](F)CN3)c(-n3nc(C#N)cc3C)n2)nn1.

What is the InChIKey of 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is NACLOSKNZYIKPC-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H23FN10/c1-15-3-7-24(34-33-15)31-18-4-6-23-22(11-18)30-14-36(23)25-8-5-20(21-10-17(27)13-29-21)26(32-25)37-16(2)9-19(12-28)35-37/h3-9,11,14,17,21,29H,10,13H2,1-2H3,(H,31,34)/t17-,21+/m1/s1.

What are the key properties of 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 494.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6-[5-[(6-methylpyridazin-3-yl)amino]benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 176675310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).