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]propan-1-ol

C22H35FN6O2 — CID 131709800

IUPAC3-[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]propan-1-ol
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCCO)CC3)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)29-8-6-28(7-9-29)5-2-10-30/h13-17,19,21,26-27,30H,2-12H2,1H3
InChIKeyAUVGJIFDWIKBKA-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.18
Rot. Bonds7

About 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]propan-1-ol

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]propan-1-ol (PubChem CID 131709800) has the molecular formula C22H35FN6O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 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]propan-1-ol.

Molecular Properties

Compound Name3-[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]propan-1-ol
PubChem CID131709800
Molecular FormulaC22H35FN6O2
Molecular Weight434.56 g/mol
Exact Mass434.28
IUPAC Name3-[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]propan-1-ol
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCCO)CC3)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)29-8-6-28(7-9-29)5-2-10-30/h13-17,19,21,26-27,30H,2-12H2,1H3
InChIKeyAUVGJIFDWIKBKA-UHFFFAOYSA-N
XLogP1.18
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-fluoro-1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 131709803
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
[(3S)-1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 131709785
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-(methoxymethyl)morpholine
CID 131709789
5-(1-methylcyclopropyl)oxy-3-[6-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709767
5-(1-methylcyclopropyl)oxy-3-[6-(3-methylsulfonylazetidin-1-yl)pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 131709633
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
2-[2-[4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-4-pyridinyl]propan-2-ol
CID 131709766
2-cyclopropyl-5-[4-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]piperazin-1-yl]-1,3,4-oxadiazole
CID 131709687
4-[6-(6-fluoro-5-propan-2-yloxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)pyrimidin-4-yl]-2-(methoxymethyl)morpholine
CID 134822943
9-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]-6-oxa-9-azaspiro[4.5]decane
CID 131709720
(2S,3S,4S)-2-methyl-1-[6-[5-(1-methylcyclopropyl)oxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 131709834

Frequently Asked Questions

What is the IUPAC name of 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]propan-1-ol?
The IUPAC name of 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]propan-1-ol (CID 131709800) is 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]propan-1-ol.
What is the SMILES notation for 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]propan-1-ol?
The canonical SMILES for 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]propan-1-ol is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CCN(CCCO)CC3)ncn2)CC1.
What is the InChIKey of 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]propan-1-ol?
The InChIKey is AUVGJIFDWIKBKA-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)29-8-6-28(7-9-29)5-2-10-30/h13-17,19,21,26-27,30H,2-12H2,1H3.
What are the key properties of 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]propan-1-ol?
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]propan-1-ol has a molecular weight of 434.56 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propan-1-ol is sourced from PubChem (CID 131709800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).