[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate

C27H34F2N4O4 — CID 69113337

IUPAC[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)N[C@H](CO)CCN3CCCCC3)cc21
InChIInChI=1S/C27H34F2N4O4/c1-18(2)16-33-23-14-26(37-27(35)31-21(17-34)8-11-32-9-4-3-5-10-32)25(12-19(23)15-30-33)36-24-7-6-20(28)13-22(24)29/h6-7,12-15,18,21,34H,3-5,8-11,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyLNLVMRUGPVPIRM-NRFANRHFSA-N
MW516.59 g/mol
LogP5.09
Rot. Bonds10

About [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate

[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate (PubChem CID 69113337) has the molecular formula C27H34F2N4O4 and a molecular weight of 516.59 g/mol. Its IUPAC name is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate
PubChem CID69113337
Molecular FormulaC27H34F2N4O4
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)N[C@H](CO)CCN3CCCCC3)cc21
InChIInChI=1S/C27H34F2N4O4/c1-18(2)16-33-23-14-26(37-27(35)31-21(17-34)8-11-32-9-4-3-5-10-32)25(12-19(23)15-30-33)36-24-7-6-20(28)13-22(24)29/h6-7,12-15,18,21,34H,3-5,8-11,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1
InChIKeyLNLVMRUGPVPIRM-NRFANRHFSA-N
XLogP5.09
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate?
The IUPAC name of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate (CID 69113337) is [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate?
The canonical SMILES for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(OC(=O)N[C@H](CO)CCN3CCCCC3)cc21.
What is the InChIKey of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate?
The InChIKey is LNLVMRUGPVPIRM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34F2N4O4/c1-18(2)16-33-23-14-26(37-27(35)31-21(17-34)8-11-32-9-4-3-5-10-32)25(12-19(23)15-30-33)36-24-7-6-20(28)13-22(24)29/h6-7,12-15,18,21,34H,3-5,8-11,16-17H2,1-2H3,(H,31,35)/t21-/m0/s1.
What are the key properties of [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate?
[5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate has a molecular weight of 516.59 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazol-6-yl] N-[(2S)-1-hydroxy-4-piperidin-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 69113337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).