8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

C22H30FN7O — CID 129012678

IUPAC8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC4(CCO4)C3)ncn2)cn1
InChIInChI=1S/C22H30FN7O/c1-29-11-14(10-26-29)15-7-16-18(8-17(15)23)27-28-21(16)19-9-20(25-13-24-19)30-5-2-3-22(12-30)4-6-31-22/h9-11,13,15-18,21,27-28H,2-8,12H2,1H3
InChIKeyXDCXAFCSFBUJRG-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.02
Rot. Bonds3

About 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane

8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (PubChem CID 129012678) has the molecular formula C22H30FN7O and a molecular weight of 427.53 g/mol. Its IUPAC name is 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
PubChem CID129012678
Molecular FormulaC22H30FN7O
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC Name8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC4(CCO4)C3)ncn2)cn1
InChIInChI=1S/C22H30FN7O/c1-29-11-14(10-26-29)15-7-16-18(8-17(15)23)27-28-21(16)19-9-20(25-13-24-19)30-5-2-3-22(12-30)4-6-31-22/h9-11,13,15-18,21,27-28H,2-8,12H2,1H3
InChIKeyXDCXAFCSFBUJRG-UHFFFAOYSA-N
XLogP2.02
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane with MolForge

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Launch Full Analysis

Related Compounds

7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 129012679
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709795
6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822766
7-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 134822881
6-fluoro-3-[6-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822882
3-[6-(3,3-difluoropiperidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822883
[(3R)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 134822884
[(3S)-1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 134822885
3-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822886
1-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 134822887
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 134822888
4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 134822889

Frequently Asked Questions

What is the IUPAC name of 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane (CID 129012678) is 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC4(CCO4)C3)ncn2)cn1.
What is the InChIKey of 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
The InChIKey is XDCXAFCSFBUJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O/c1-29-11-14(10-26-29)15-7-16-18(8-17(15)23)27-28-21(16)19-9-20(25-13-24-19)30-5-2-3-22(12-30)4-6-31-22/h9-11,13,15-18,21,27-28H,2-8,12H2,1H3.
What are the key properties of 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane?
8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane has a molecular weight of 427.53 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 129012678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).