tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate

C35H40ClF5N6O5 — CID 171066686

IUPACtert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccnc(Cl)n2)cc2c1cnn2C1CCCCO1)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C35H40ClF5N6O5/c1-34(2,3)52-33(48)46(21-22-16-25(37)31(26(38)17-22)51-35(39,40)41)12-5-7-13-49-15-11-42-28-18-23(27-9-10-43-32(36)45-27)19-29-24(28)20-44-47(29)30-8-4-6-14-50-30/h9-10,16-20,30,42H,4-8,11-15,21H2,1-3H3
InChIKeyBWZAPPYMSBKBOF-UHFFFAOYSA-N
MW755.18 g/mol
LogP8.67
Rot. Bonds14

About tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 171066686) has the molecular formula C35H40ClF5N6O5 and a molecular weight of 755.18 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID171066686
Molecular FormulaC35H40ClF5N6O5
Molecular Weight755.18 g/mol
Exact Mass754.27
IUPAC Nametert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccnc(Cl)n2)cc2c1cnn2C1CCCCO1)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C35H40ClF5N6O5/c1-34(2,3)52-33(48)46(21-22-16-25(37)31(26(38)17-22)51-35(39,40)41)12-5-7-13-49-15-11-42-28-18-23(27-9-10-43-32(36)45-27)19-29-24(28)20-44-47(29)30-8-4-6-14-50-30/h9-10,16-20,30,42H,4-8,11-15,21H2,1-3H3
InChIKeyBWZAPPYMSBKBOF-UHFFFAOYSA-N
XLogP8.67
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.18
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 171066686) is tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccnc(Cl)n2)cc2c1cnn2C1CCCCO1)Cc1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is BWZAPPYMSBKBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClF5N6O5/c1-34(2,3)52-33(48)46(21-22-16-25(37)31(26(38)17-22)51-35(39,40)41)12-5-7-13-49-15-11-42-28-18-23(27-9-10-43-32(36)45-27)19-29-24(28)20-44-47(29)30-8-4-6-14-50-30/h9-10,16-20,30,42H,4-8,11-15,21H2,1-3H3.
What are the key properties of tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 755.18 g/mol, XLogP of 8.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[6-(2-chloropyrimidin-4-yl)-1-(oxan-2-yl)indazol-4-yl]amino]ethoxy]butyl]-N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 171066686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).