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

C22H35FN6O2 — CID 131709779

IUPAC6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOCCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C22H35FN6O2/c1-22(3-4-22)31-19-11-15-17(12-16(19)23)26-27-21(15)18-13-20(25-14-24-18)29-7-5-28(6-8-29)9-10-30-2/h13-17,19,21,26-27H,3-12H2,1-2H3
InChIKeyAGJFSLDLRFDDFY-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.45
Rot. Bonds7

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

6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 131709779) has the molecular formula C22H35FN6O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID131709779
Molecular FormulaC22H35FN6O2
Molecular Weight434.56 g/mol
Exact Mass434.28
IUPAC Name6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOCCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1
InChIInChI=1S/C22H35FN6O2/c1-22(3-4-22)31-19-11-15-17(12-16(19)23)26-27-21(15)18-13-20(25-14-24-18)29-7-5-28(6-8-29)9-10-30-2/h13-17,19,21,26-27H,3-12H2,1-2H3
InChIKeyAGJFSLDLRFDDFY-UHFFFAOYSA-N
XLogP1.45
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[6-[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709743
5-(1-methylcyclopropyl)oxy-3-[6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709746
5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709753
5-(1-methylcyclopropyl)oxy-3-[6-[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709762
4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]morpholine
CID 131709768
(2S,6R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 131709769
(2R)-4-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 131709770
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709772
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709774
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
6-fluoro-3-[6-[4-(2-fluoroethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709778
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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 131709779) is 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is COCCN1CCN(c2cc(C3NNC4CC(F)C(OC5(C)CC5)CC43)ncn2)CC1.
What is the InChIKey of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is AGJFSLDLRFDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN6O2/c1-22(3-4-22)31-19-11-15-17(12-16(19)23)26-27-21(15)18-13-20(25-14-24-18)29-7-5-28(6-8-29)9-10-30-2/h13-17,19,21,26-27H,3-12H2,1-2H3.
What are the key properties of 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 434.56 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 131709779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).