1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C28H29FN6O2 — CID 67076500

IUPAC1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(OCC(O)CN5CCCCC5)cc4)c23)cn1
InChIInChI=1S/C28H29FN6O2/c1-34-15-19(12-32-34)24-11-22-25(14-30-24)33-28-27(22)26(23(29)13-31-28)18-5-7-21(8-6-18)37-17-20(36)16-35-9-3-2-4-10-35/h5-8,11-15,20,36H,2-4,9-10,16-17H2,1H3,(H,31,33)
InChIKeyAMEOAAIAVKWPOB-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol

1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 67076500) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID67076500
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(OCC(O)CN5CCCCC5)cc4)c23)cn1
InChIInChI=1S/C28H29FN6O2/c1-34-15-19(12-32-34)24-11-22-25(14-30-24)33-28-27(22)26(23(29)13-31-28)18-5-7-21(8-6-18)37-17-20(36)16-35-9-3-2-4-10-35/h5-8,11-15,20,36H,2-4,9-10,16-17H2,1H3,(H,31,33)
InChIKeyAMEOAAIAVKWPOB-UHFFFAOYSA-N
XLogP4.54
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 67076500) is 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(OCC(O)CN5CCCCC5)cc4)c23)cn1.
What is the InChIKey of 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is AMEOAAIAVKWPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-34-15-19(12-32-34)24-11-22-25(14-30-24)33-28-27(22)26(23(29)13-31-28)18-5-7-21(8-6-18)37-17-20(36)16-35-9-3-2-4-10-35/h5-8,11-15,20,36H,2-4,9-10,16-17H2,1H3,(H,31,33).
What are the key properties of 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 500.58 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 67076500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).