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

C20H27FN8O — CID 134822889

IUPAC4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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(c5cnn(C)c5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H27FN8O/c1-27-3-4-29(10-19(27)30)18-7-17(22-11-23-18)20-14-5-13(12-8-24-28(2)9-12)15(21)6-16(14)25-26-20/h7-9,11,13-16,20,25-26H,3-6,10H2,1-2H3
InChIKeyIQFPRONDNRVKLQ-UHFFFAOYSA-N
MW414.49 g/mol
LogP0.54
Rot. Bonds3

About 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 134822889) has the molecular formula C20H27FN8O and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID134822889
Molecular FormulaC20H27FN8O
Molecular Weight414.49 g/mol
Exact Mass414.23
IUPAC Name4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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(c5cnn(C)c5)CC43)ncn2)CC1=O
InChIInChI=1S/C20H27FN8O/c1-27-3-4-29(10-19(27)30)18-7-17(22-11-23-18)20-14-5-13(12-8-24-28(2)9-12)15(21)6-16(14)25-26-20/h7-9,11,13-16,20,25-26H,3-6,10H2,1-2H3
InChIKeyIQFPRONDNRVKLQ-UHFFFAOYSA-N
XLogP0.54
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 134822889) is 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-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(c5cnn(C)c5)CC43)ncn2)CC1=O.
What is the InChIKey of 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is IQFPRONDNRVKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8O/c1-27-3-4-29(10-19(27)30)18-7-17(22-11-23-18)20-14-5-13(12-8-24-28(2)9-12)15(21)6-16(14)25-26-20/h7-9,11,13-16,20,25-26H,3-6,10H2,1-2H3.
What are the key properties of 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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-methylpyrazol-4-yl)-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 414.49 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-fluoro-5-(1-methylpyrazol-4-yl)-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 134822889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).