tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C32H36F2N6O3 — CID 67960032

IUPACtert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-16-7-8-21(19-39)36-30-35-15-14-25(37-30)29-22-18-20(28-23(33)9-6-10-24(28)34)12-13-26(22)40(38-29)27-11-4-5-17-42-27/h6,9-10,12-15,18,21,27H,4-5,7-8,11,16-17,19H2,1-3H3,(H,35,36,37)
InChIKeyZBQZHJDADDZAJF-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.95
Rot. Bonds5

About tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 67960032) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID67960032
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Nametert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-16-7-8-21(19-39)36-30-35-15-14-25(37-30)29-22-18-20(28-23(33)9-6-10-24(28)34)12-13-26(22)40(38-29)27-11-4-5-17-42-27/h6,9-10,12-15,18,21,27H,4-5,7-8,11,16-17,19H2,1-3H3,(H,35,36,37)
InChIKeyZBQZHJDADDZAJF-UHFFFAOYSA-N
XLogP6.95
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 67960032) is tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2nccc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1.
What is the InChIKey of tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZBQZHJDADDZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)39-16-7-8-21(19-39)36-30-35-15-14-25(37-30)29-22-18-20(28-23(33)9-6-10-24(28)34)12-13-26(22)40(38-29)27-11-4-5-17-42-27/h6,9-10,12-15,18,21,27H,4-5,7-8,11,16-17,19H2,1-3H3,(H,35,36,37).
What are the key properties of tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 590.68 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67960032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).