3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

C23H35FN6O3S — CID 131709784

IUPAC3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(C4CCS(=O)(=O)C4)CC3)ncn2)CC1
InChIInChI=1S/C23H35FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h12,14-18,20,22,27-28H,2-11,13H2,1H3
InChIKeyWQXTUYOLHDFZNF-UHFFFAOYSA-N
MW494.64 g/mol
LogP0.99
Rot. Bonds5

About 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 131709784) has the molecular formula C23H35FN6O3S and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID131709784
Molecular FormulaC23H35FN6O3S
Molecular Weight494.64 g/mol
Exact Mass494.25
IUPAC Name3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(C4CCS(=O)(=O)C4)CC3)ncn2)CC1
InChIInChI=1S/C23H35FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h12,14-18,20,22,27-28H,2-11,13H2,1H3
InChIKeyWQXTUYOLHDFZNF-UHFFFAOYSA-N
XLogP0.99
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide (CID 131709784) is 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(C4CCS(=O)(=O)C4)CC3)ncn2)CC1.
What is the InChIKey of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is WQXTUYOLHDFZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN6O3S/c1-23(3-4-23)33-20-10-16-18(11-17(20)24)27-28-22(16)19-12-21(26-14-25-19)30-7-5-29(6-8-30)15-2-9-34(31,32)13-15/h12,14-18,20,22,27-28H,2-11,13H2,1H3.
What are the key properties of 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 494.64 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 131709784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).