3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C20H33FN6O — CID 129012646

IUPAC3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCN(CCF)CC4)ncn3)C2C1
InChIInChI=1S/C20H33FN6O/c1-14(2)28-15-3-4-17-16(11-15)20(25-24-17)18-12-19(23-13-22-18)27-9-7-26(6-5-21)8-10-27/h12-17,20,24-25H,3-11H2,1-2H3
InChIKeyHALACZSYYAKDSD-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.68
Rot. Bonds6

About 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 129012646) has the molecular formula C20H33FN6O and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID129012646
Molecular FormulaC20H33FN6O
Molecular Weight392.52 g/mol
Exact Mass392.27
IUPAC Name3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CCC2NNC(c3cc(N4CCN(CCF)CC4)ncn3)C2C1
InChIInChI=1S/C20H33FN6O/c1-14(2)28-15-3-4-17-16(11-15)20(25-24-17)18-12-19(23-13-22-18)27-9-7-26(6-5-21)8-10-27/h12-17,20,24-25H,3-11H2,1-2H3
InChIKeyHALACZSYYAKDSD-UHFFFAOYSA-N
XLogP1.68
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-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 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 129012646) is 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CC(C)OC1CCC2NNC(c3cc(N4CCN(CCF)CC4)ncn3)C2C1.
What is the InChIKey of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is HALACZSYYAKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN6O/c1-14(2)28-15-3-4-17-16(11-15)20(25-24-17)18-12-19(23-13-22-18)27-9-7-26(6-5-21)8-10-27/h12-17,20,24-25H,3-11H2,1-2H3.
What are the key properties of 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 392.52 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 129012646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).