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

C29H37F2N3O4 — CID 66919496

IUPACtert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate
SMILESCCC(CCNC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C29H37F2N3O4/c1-5-19(15-16-32-28(35)38-29(2,3)4)20-9-11-21(12-10-20)22-13-14-24-23(26(22)37-27(30)31)18-33-34(24)25-8-6-7-17-36-25/h9-14,18-19,25,27H,5-8,15-17H2,1-4H3,(H,32,35)
InChIKeyTVXRGZFVJIXTHP-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.41
Rot. Bonds9

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

tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate (PubChem CID 66919496) 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]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate
PubChem CID66919496
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]pentyl]carbamate
SMILESCCC(CCNC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C3CCCCO3)c2OC(F)F)cc1
InChIInChI=1S/C29H37F2N3O4/c1-5-19(15-16-32-28(35)38-29(2,3)4)20-9-11-21(12-10-20)22-13-14-24-23(26(22)37-27(30)31)18-33-34(24)25-8-6-7-17-36-25/h9-14,18-19,25,27H,5-8,15-17H2,1-4H3,(H,32,35)
InChIKeyTVXRGZFVJIXTHP-UHFFFAOYSA-N
XLogP7.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.41
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]pentyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate (CID 66919496) is tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate is CCC(CCNC(=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]pentyl]carbamate?
The InChIKey is TVXRGZFVJIXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O4/c1-5-19(15-16-32-28(35)38-29(2,3)4)20-9-11-21(12-10-20)22-13-14-24-23(26(22)37-27(30)31)18-33-34(24)25-8-6-7-17-36-25/h9-14,18-19,25,27H,5-8,15-17H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate?
tert-butyl N-[3-[4-[4-(difluoromethoxy)-1-(oxan-2-yl)indazol-5-yl]phenyl]pentyl]carbamate has a molecular weight of 529.63 g/mol, XLogP of 7.41, 9 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]pentyl]carbamate is sourced from PubChem (CID 66919496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).