6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H31FN6O3S — CID 131709774

IUPAC6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)CC1
InChIInChI=1S/C20H31FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h11-15,17,19,24-25H,3-10H2,1-2H3
InChIKeyMGHCAZYCSSWYHT-UHFFFAOYSA-N
MW454.57 g/mol
LogP0.76
Rot. Bonds5

About 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 131709774) has the molecular formula C20H31FN6O3S and a molecular weight of 454.57 g/mol. Its IUPAC name is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID131709774
Molecular FormulaC20H31FN6O3S
Molecular Weight454.57 g/mol
Exact Mass454.22
IUPAC Name6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)CC1
InChIInChI=1S/C20H31FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h11-15,17,19,24-25H,3-10H2,1-2H3
InChIKeyMGHCAZYCSSWYHT-UHFFFAOYSA-N
XLogP0.76
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 131709774) is 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)CC1.
What is the InChIKey of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is MGHCAZYCSSWYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN6O3S/c1-20(3-4-20)30-17-9-13-15(10-14(17)21)24-25-19(13)16-11-18(23-12-22-16)26-5-7-27(8-6-26)31(2,28)29/h11-15,17,19,24-25H,3-10H2,1-2H3.
What are the key properties of 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 454.57 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 131709774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).