1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C26H21F2N9O2 — CID 171830712

About 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 171830712) has the molecular formula C26H21F2N9O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 171830712
• Molecular Formula: C26H21F2N9O2
• Molecular Weight: 529.51 g/mol
• Exact Mass: 529.18
• IUPAC Name: 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: Cc1ccc(Nc2cc3ncn(-c4ccc(C(F)F)c(-n5nc(C#N)cc5C)n4)c3cc2OC2COC2)nn1
• InChI: InChI=1S/C26H21F2N9O2/c1-14-3-5-23(34-33-14)31-20-8-19-21(9-22(20)39-17-11-38-12-17)36(13-30-19)24-6-4-18(25(27)28)26(32-24)37-15(2)7-16(10-29)35-37/h3-9,13,17,25H,11-12H2,1-2H3,(H,31,34)
• InChIKey: UFPJTZRCNNCKBH-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 128.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.51
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 171830712) is 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is Cc1ccc(Nc2cc3ncn(-c4ccc(C(F)F)c(-n5nc(C#N)cc5C)n4)c3cc2OC2COC2)nn1.

What is the InChIKey of 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is UFPJTZRCNNCKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N9O2/c1-14-3-5-23(34-33-14)31-20-8-19-21(9-22(20)39-17-11-38-12-17)36(13-30-19)24-6-4-18(25(27)28)26(32-24)37-15(2)7-16(10-29)35-37/h3-9,13,17,25H,11-12H2,1-2H3,(H,31,34).

What are the key properties of 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 529.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-6-[5-[(6-methylpyridazin-3-yl)amino]-6-(oxetan-3-yloxy)benzimidazol-1-yl]-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 171830712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).