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

C19H26FN7OS — CID 134822888

IUPAC4-[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
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCS(=O)CC3)ncn2)cn1
InChIInChI=1S/C19H26FN7OS/c1-26-10-12(9-23-26)13-6-14-16(7-15(13)20)24-25-19(14)17-8-18(22-11-21-17)27-2-4-29(28)5-3-27/h8-11,13-16,19,24-25H,2-7H2,1H3
InChIKeyVGNUVDJSUYPSOV-UHFFFAOYSA-N
MW419.53 g/mol
LogP0.83
Rot. Bonds3

About 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

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 (PubChem CID 134822888) has the molecular formula C19H26FN7OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134822888
Molecular FormulaC19H26FN7OS
Molecular Weight419.53 g/mol
Exact Mass419.19
IUPAC Name4-[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
SMILESCn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCS(=O)CC3)ncn2)cn1
InChIInChI=1S/C19H26FN7OS/c1-26-10-12(9-23-26)13-6-14-16(7-15(13)20)24-25-19(14)17-8-18(22-11-21-17)27-2-4-29(28)5-3-27/h8-11,13-16,19,24-25H,2-7H2,1H3
InChIKeyVGNUVDJSUYPSOV-UHFFFAOYSA-N
XLogP0.83
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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]-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-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
(2R)-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 134822892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C2CC3C(CC2F)NNC3c2cc(N3CCS(=O)CC3)ncn2)cn1.
What is the InChIKey of 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?
The InChIKey is VGNUVDJSUYPSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN7OS/c1-26-10-12(9-23-26)13-6-14-16(7-15(13)20)24-25-19(14)17-8-18(22-11-21-17)27-2-4-29(28)5-3-27/h8-11,13-16,19,24-25H,2-7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 419.53 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134822888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).