5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

C23H23FN6O — CID 138550388

IUPAC5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2ccc3cnn(-c4cc(N5CC[C@@H](O)[C@@H](F)C5)ncn4)c3c2)CC2(CC2)C1
InChIInChI=1S/C23H23FN6O/c24-17-10-29(6-3-19(17)31)20-8-21(27-14-26-20)30-18-7-16(2-1-15(18)9-28-30)23(13-25)11-22(12-23)4-5-22/h1-2,7-9,14,17,19,31H,3-6,10-12H2/t17-,19+/m0/s1
InChIKeyWHTWJSNINFWOHF-PKOBYXMFSA-N
MW418.48 g/mol
LogP3.06
Rot. Bonds3

About 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile

5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile (PubChem CID 138550388) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.

Molecular Properties

Compound Name5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
PubChem CID138550388
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile
SMILESN#CC1(c2ccc3cnn(-c4cc(N5CC[C@@H](O)[C@@H](F)C5)ncn4)c3c2)CC2(CC2)C1
InChIInChI=1S/C23H23FN6O/c24-17-10-29(6-3-19(17)31)20-8-21(27-14-26-20)30-18-7-16(2-1-15(18)9-28-30)23(13-25)11-22(12-23)4-5-22/h1-2,7-9,14,17,19,31H,3-6,10-12H2/t17-,19+/m0/s1
InChIKeyWHTWJSNINFWOHF-PKOBYXMFSA-N
XLogP3.06
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The IUPAC name of 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) is 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile.
What is the SMILES notation for 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The canonical SMILES for 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is N#CC1(c2ccc3cnn(-c4cc(N5CC[C@@H](O)[C@@H](F)C5)ncn4)c3c2)CC2(CC2)C1.
What is the InChIKey of 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
The InChIKey is WHTWJSNINFWOHF-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H23FN6O/c24-17-10-29(6-3-19(17)31)20-8-21(27-14-26-20)30-18-7-16(2-1-15(18)9-28-30)23(13-25)11-22(12-23)4-5-22/h1-2,7-9,14,17,19,31H,3-6,10-12H2/t17-,19+/m0/s1.
What are the key properties of 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile?
5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile has a molecular weight of 418.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.3]hexane-5-carbonitrile is sourced from PubChem (CID 138550388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).