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

IUPAC1-[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
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CCC5)cc43)ncn1)C2
InChIInChI=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
InChIKeyIGUHAQLNRMQCKW-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.64
Rot. Bonds4

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 Name1-[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 CID138550090
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name1-[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
SMILESCC(C)(O)C12CC(C1)N(c1cc(-n3ncc4cc(F)c(C5(C#N)CCC5)cc43)ncn1)C2
InChIInChI=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
InChIKeyIGUHAQLNRMQCKW-UHFFFAOYSA-N
XLogP3.64
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).