tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate

C32H36F2N6O3 — CID 67959937

IUPACtert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)36-21-8-7-14-39(19-21)27-18-35-17-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16-18,21,28H,4-5,7-8,11,14-15,19H2,1-3H3,(H,36,41)
InChIKeyXWZANDDDUBJFCJ-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.63
Rot. Bonds5

About tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 67959937) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
PubChem CID67959937
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Nametert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)36-21-8-7-14-39(19-21)27-18-35-17-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16-18,21,28H,4-5,7-8,11,14-15,19H2,1-3H3,(H,36,41)
InChIKeyXWZANDDDUBJFCJ-UHFFFAOYSA-N
XLogP6.63
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 ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate (CID 67959937) is tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cncc(-c3nn(C4CCCCO4)c4ccc(-c5c(F)cccc5F)cc34)n2)C1.
What is the InChIKey of tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
The InChIKey is XWZANDDDUBJFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-32(2,3)43-31(41)36-21-8-7-14-39(19-21)27-18-35-17-25(37-27)30-22-16-20(29-23(33)9-6-10-24(29)34)12-13-26(22)40(38-30)28-11-4-5-15-42-28/h6,9-10,12-13,16-18,21,28H,4-5,7-8,11,14-15,19H2,1-3H3,(H,36,41).
What are the key properties of tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 590.68 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67959937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).