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

C22H33FN8O — CID 134822766

IUPAC6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CC2C(CC1F)NNC2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1
InChIInChI=1S/C22H33FN8O/c1-14(2)32-20-8-16-18(9-17(20)23)27-28-22(16)19-10-21(25-13-24-19)31-6-4-30(5-7-31)15-11-26-29(3)12-15/h10-14,16-18,20,22,27-28H,4-9H2,1-3H3
InChIKeyBQIAPMGGSUHVNA-UHFFFAOYSA-N
MW444.56 g/mol
LogP1.60
Rot. Bonds5

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

6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 134822766) has the molecular formula C22H33FN8O and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID134822766
Molecular FormulaC22H33FN8O
Molecular Weight444.56 g/mol
Exact Mass444.28
IUPAC Name6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCC(C)OC1CC2C(CC1F)NNC2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1
InChIInChI=1S/C22H33FN8O/c1-14(2)32-20-8-16-18(9-17(20)23)27-28-22(16)19-10-21(25-13-24-19)31-6-4-30(5-7-31)15-11-26-29(3)12-15/h10-14,16-18,20,22,27-28H,4-9H2,1-3H3
InChIKeyBQIAPMGGSUHVNA-UHFFFAOYSA-N
XLogP1.60
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 134822766) is 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is CC(C)OC1CC2C(CC1F)NNC2c1cc(N2CCN(c3cnn(C)c3)CC2)ncn1.
What is the InChIKey of 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is BQIAPMGGSUHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN8O/c1-14(2)32-20-8-16-18(9-17(20)23)27-28-22(16)19-10-21(25-13-24-19)31-6-4-30(5-7-31)15-11-26-29(3)12-15/h10-14,16-18,20,22,27-28H,4-9H2,1-3H3.
What are the key properties of 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 444.56 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-[4-(1-methylpyrazol-4-yl)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 134822766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).