[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

C21H31F2N5O2 — CID 131709803

IUPAC[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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCC(F)(CO)CC3)ncn2)CC1
InChIInChI=1S/C21H31F2N5O2/c1-20(2-3-20)30-17-8-13-15(9-14(17)22)26-27-19(13)16-10-18(25-12-24-16)28-6-4-21(23,11-29)5-7-28/h10,12-15,17,19,26-27,29H,2-9,11H2,1H3
InChIKeySYJHPLXURGEWPD-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.98
Rot. Bonds5

About [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

[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 (PubChem CID 131709803) has the molecular formula C21H31F2N5O2 and a molecular weight of 423.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID131709803
Molecular FormulaC21H31F2N5O2
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[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
SMILESCC1(OC2CC3C(CC2F)NNC3c2cc(N3CCC(F)(CO)CC3)ncn2)CC1
InChIInChI=1S/C21H31F2N5O2/c1-20(2-3-20)30-17-8-13-15(9-14(17)22)26-27-19(13)16-10-18(25-12-24-16)28-6-4-21(23,11-29)5-7-28/h10,12-15,17,19,26-27,29H,2-9,11H2,1H3
InChIKeySYJHPLXURGEWPD-UHFFFAOYSA-N
XLogP1.98
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

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
[(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]-1-methylpiperazin-2-one
CID 131709775
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
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
(2S)-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]-2-methylmorpholine
CID 134822891

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(OC2CC3C(CC2F)NNC3c2cc(N3CCC(F)(CO)CC3)ncn2)CC1.
What is the InChIKey of [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?
The InChIKey is SYJHPLXURGEWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N5O2/c1-20(2-3-20)30-17-8-13-15(9-14(17)22)26-27-19(13)16-10-18(25-12-24-16)28-6-4-21(23,11-29)5-7-28/h10,12-15,17,19,26-27,29H,2-9,11H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 423.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 131709803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).