2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

C25H25FN6O — CID 138544177

IUPAC2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CC56CC6)cc43)ncn1)C2
InChIInChI=1S/C25H25FN6O/c1-22(2,33)24-8-16(9-24)31(13-24)20-7-21(29-14-28-20)32-19-6-17(18(26)5-15(19)10-30-32)25(12-27)11-23(25)3-4-23/h5-7,10,14,16,33H,3-4,8-9,11,13H2,1-2H3
InChIKeyTZESNRMEAAZRMF-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.64
Rot. Bonds4

About 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile

2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 138544177) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID138544177
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CC56CC6)cc43)ncn1)C2
InChIInChI=1S/C25H25FN6O/c1-22(2,33)24-8-16(9-24)31(13-24)20-7-21(29-14-28-20)32-19-6-17(18(26)5-15(19)10-30-32)25(12-27)11-23(25)3-4-23/h5-7,10,14,16,33H,3-4,8-9,11,13H2,1-2H3
InChIKeyTZESNRMEAAZRMF-UHFFFAOYSA-N
XLogP3.64
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile with MolForge

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Related Compounds

5-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550552
5-[1-[6-(6-Hydroxy-6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 155557829
5-[1-[6-[3-(2-Hydroxypropan-2-yl)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550167
5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
CID 138550388
US11161854, Example 4.22
CID 156518939
US11161854, Example 2.8-1
CID 138544189
US11161854, Example 4.16
CID 142556771
US11161854, Example 4.12-2
CID 157540275
US11161854, Example 5.6-1
CID 138544350
US11174248, Example 4
CID 138550390
US11174248, Example 3
CID 138550391
US11174248, Example 22
CID 138550550

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile (CID 138544177) is 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CC56CC6)cc43)ncn1)C2.
What is the InChIKey of 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is TZESNRMEAAZRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-22(2,33)24-8-16(9-24)31(13-24)20-7-21(29-14-28-20)32-19-6-17(18(26)5-15(19)10-30-32)25(12-27)11-23(25)3-4-23/h5-7,10,14,16,33H,3-4,8-9,11,13H2,1-2H3.
What are the key properties of 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile?
2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 444.51 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 2-[5-fluoro-1-[6-[4-(2-hydroxypropan-2-yl)-2-azabicyclo[2.1.1]hexan-2-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 138544177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).