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

C21H30FN7O — CID 134822887

IUPAC1-[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
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC(C)(O)C3)ncn2)cn1
InChIInChI=1S/C21H30FN7O/c1-21(30)4-3-5-29(11-21)19-8-18(23-12-24-19)20-15-6-14(13-9-25-28(2)10-13)16(22)7-17(15)26-27-20/h8-10,12,14-17,20,26-27,30H,3-7,11H2,1-2H3
InChIKeyLBVZMXLOQLWDAX-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.61
Rot. Bonds3

About 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

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 (PubChem CID 134822887) has the molecular formula C21H30FN7O and a molecular weight of 415.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID134822887
Molecular FormulaC21H30FN7O
Molecular Weight415.52 g/mol
Exact Mass415.25
IUPAC Name1-[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
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC(C)(O)C3)ncn2)cn1
InChIInChI=1S/C21H30FN7O/c1-21(30)4-3-5-29(11-21)19-8-18(23-12-24-19)20-15-6-14(13-9-25-28(2)10-13)16(22)7-17(15)26-27-20/h8-10,12,14-17,20,26-27,30H,3-7,11H2,1-2H3
InChIKeyLBVZMXLOQLWDAX-UHFFFAOYSA-N
XLogP1.61
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 134822890
(2S)-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]-2-methylmorpholine
CID 134822891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCCC(C)(O)C3)ncn2)cn1.
What is the InChIKey of 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?
The InChIKey is LBVZMXLOQLWDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN7O/c1-21(30)4-3-5-29(11-21)19-8-18(23-12-24-19)20-15-6-14(13-9-25-28(2)10-13)16(22)7-17(15)26-27-20/h8-10,12,14-17,20,26-27,30H,3-7,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 415.52 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134822887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).