tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate

C27H33F2N3O4 — CID 23134622

IUPACtert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C27H33F2N3O4/c1-26(2,3)36-25(33)31-27(4,5)18-11-9-17(10-12-18)19-13-14-21-20(23(19)35-24(28)29)16-30-32(21)22-8-6-7-15-34-22/h9-14,16,22,24H,6-8,15H2,1-5H3,(H,31,33)
InChIKeyLGFLNLHZENDJKN-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate

tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate (PubChem CID 23134622) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate
PubChem CID23134622
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Nametert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C27H33F2N3O4/c1-26(2,3)36-25(33)31-27(4,5)18-11-9-17(10-12-18)19-13-14-21-20(23(19)35-24(28)29)16-30-32(21)22-8-6-7-15-34-22/h9-14,16,22,24H,6-8,15H2,1-5H3,(H,31,33)
InChIKeyLGFLNLHZENDJKN-UHFFFAOYSA-N
XLogP6.76
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate (CID 23134622) is tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is LGFLNLHZENDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-26(2,3)36-25(33)31-27(4,5)18-11-9-17(10-12-18)19-13-14-21-20(23(19)35-24(28)29)16-30-32(21)22-8-6-7-15-34-22/h9-14,16,22,24H,6-8,15H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 23134622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).