tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate

C29H37F2N3O4 — CID 23134523

IUPACtert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C29H37F2N3O4/c1-6-29(7-2,33-27(35)38-28(3,4)5)20-13-11-19(12-14-20)21-15-16-23-22(25(21)37-26(30)31)18-32-34(23)24-10-8-9-17-36-24/h11-16,18,24,26H,6-10,17H2,1-5H3,(H,33,35)
InChIKeyZZHZLFSGZCBPHV-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.54
Rot. Bonds8

About tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate

tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate (PubChem CID 23134523) has the molecular formula C29H37F2N3O4 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate
PubChem CID23134523
Molecular FormulaC29H37F2N3O4
Molecular Weight529.63 g/mol
Exact Mass529.28
IUPAC Nametert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C29H37F2N3O4/c1-6-29(7-2,33-27(35)38-28(3,4)5)20-13-11-19(12-14-20)21-15-16-23-22(25(21)37-26(30)31)18-32-34(23)24-10-8-9-17-36-24/h11-16,18,24,26H,6-10,17H2,1-5H3,(H,33,35)
InChIKeyZZHZLFSGZCBPHV-UHFFFAOYSA-N
XLogP7.54
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate (CID 23134523) is tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate is CCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate?
The InChIKey is ZZHZLFSGZCBPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-6-29(7-2,33-27(35)38-28(3,4)5)20-13-11-19(12-14-20)21-15-16-23-22(25(21)37-26(30)31)18-32-34(23)24-10-8-9-17-36-24/h11-16,18,24,26H,6-10,17H2,1-5H3,(H,33,35).
What are the key properties of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentan-3-yl]carbamate is sourced from PubChem (CID 23134523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).