1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile

C24H25FN6O — CID 138550090

About 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile

1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile (PubChem CID 138550090) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
• PubChem CID: 138550090
• Molecular Formula: C24H25FN6O
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.21
• IUPAC Name: 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile
• SMILES: CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CCC5)cc43)ncn1)C2
• InChI: InChI=1S/C24H25FN6O/c1-22(2,32)24-9-16(10-24)30(13-24)20-8-21(28-14-27-20)31-19-7-17(23(12-26)4-3-5-23)18(25)6-15(19)11-29-31/h6-8,11,14,16,32H,3-5,9-10,13H2,1-2H3
• InChIKey: IGUHAQLNRMQCKW-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 90.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile (CID 138550090) is 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile.

What is the SMILES notation for 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile is CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CCC5)cc43)ncn1)C2.

What is the InChIKey of 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?

The InChIKey is IGUHAQLNRMQCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-22(2,32)24-9-16(10-24)30(13-24)20-8-21(28-14-27-20)31-19-7-17(23(12-26)4-3-5-23)18(25)6-15(19)11-29-31/h6-8,11,14,16,32H,3-5,9-10,13H2,1-2H3.

What are the key properties of 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile?

1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile has a molecular weight of 432.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 138550090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).