5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C25H27FN6O — CID 138550550

IUPAC5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CC1F
InChIInChI=1S/C25H27FN6O/c1-23(2,33)18-10-31(11-19(18)26)21-8-22(29-15-28-21)32-20-7-17(4-3-16(20)9-30-32)25(14-27)12-24(13-25)5-6-24/h3-4,7-9,15,18-19,33H,5-6,10-13H2,1-2H3
InChIKeyGUZWYTWSJZWQGF-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.70
Rot. Bonds4

About 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550550) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550550
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESCC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CC1F
InChIInChI=1S/C25H27FN6O/c1-23(2,33)18-10-31(11-19(18)26)21-8-22(29-15-28-21)32-20-7-17(4-3-16(20)9-30-32)25(14-27)12-24(13-25)5-6-24/h3-4,7-9,15,18-19,33H,5-6,10-13H2,1-2H3
InChIKeyGUZWYTWSJZWQGF-UHFFFAOYSA-N
XLogP3.70
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (CID 138550550) is 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is CC(C)(O)C1CN(c2cc(-n3ncc4ccc(C5(C#N)CC6(CC6)C5)cc43)ncn2)CC1F.
What is the InChIKey of 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is GUZWYTWSJZWQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-23(2,33)18-10-31(11-19(18)26)21-8-22(29-15-28-21)32-20-7-17(4-3-16(20)9-30-32)25(14-27)12-24(13-25)5-6-24/h3-4,7-9,15,18-19,33H,5-6,10-13H2,1-2H3.
What are the key properties of 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 446.53 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[3-fluoro-4-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).