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

C27H33F2N3O4 — CID 66919416

IUPACtert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C27H33F2N3O4/c1-17(15-30-26(33)36-27(2,3)4)18-8-10-19(11-9-18)20-12-13-22-21(24(20)35-25(28)29)16-31-32(22)23-7-5-6-14-34-23/h8-13,16-17,23,25H,5-7,14-15H2,1-4H3,(H,30,33)
InChIKeyKGLQCUYEHKVGNO-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.63
Rot. Bonds7

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

tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate (PubChem CID 66919416) 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]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate
PubChem CID66919416
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]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C27H33F2N3O4/c1-17(15-30-26(33)36-27(2,3)4)18-8-10-19(11-9-18)20-12-13-22-21(24(20)35-25(28)29)16-31-32(22)23-7-5-6-14-34-23/h8-13,16-17,23,25H,5-7,14-15H2,1-4H3,(H,30,33)
InChIKeyKGLQCUYEHKVGNO-UHFFFAOYSA-N
XLogP6.63
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.63
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]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate (CID 66919416) is tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate is CC(CNC(=O)OC(C)(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]propyl]carbamate?
The InChIKey is KGLQCUYEHKVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-17(15-30-26(33)36-27(2,3)4)18-8-10-19(11-9-18)20-12-13-22-21(24(20)35-25(28)29)16-31-32(22)23-7-5-6-14-34-23/h8-13,16-17,23,25H,5-7,14-15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate?
tert-butyl N-[2-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]propyl]carbamate has a molecular weight of 501.57 g/mol, XLogP of 6.63, 7 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]propyl]carbamate is sourced from PubChem (CID 66919416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).