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

C20H29FN6O2 — CID 131709775

IUPAC4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H29FN6O2/c1-20(3-4-20)29-16-7-12-14(8-13(16)21)24-25-19(12)15-9-17(23-11-22-15)27-6-5-26(2)18(28)10-27/h9,11-14,16,19,24-25H,3-8,10H2,1-2H3
InChIKeyUZJJTIXPPSIINY-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.96
Rot. Bonds4

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

4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 131709775) has the molecular formula C20H29FN6O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID131709775
Molecular FormulaC20H29FN6O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Name4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H29FN6O2/c1-20(3-4-20)29-16-7-12-14(8-13(16)21)24-25-19(12)15-9-17(23-11-22-15)27-6-5-26(2)18(28)10-27/h9,11-14,16,19,24-25H,3-8,10H2,1-2H3
InChIKeyUZJJTIXPPSIINY-UHFFFAOYSA-N
XLogP0.96
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 131709775) is 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is CN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1=O.
What is the InChIKey of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is UZJJTIXPPSIINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O2/c1-20(3-4-20)29-16-7-12-14(8-13(16)21)24-25-19(12)15-9-17(23-11-22-15)27-6-5-26(2)18(28)10-27/h9,11-14,16,19,24-25H,3-8,10H2,1-2H3.
What are the key properties of 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 404.49 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 131709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).