tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate

C30H33F5N6O4 — CID 171067127

IUPACtert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccncc2)nc2[nH]ncc12)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C30H33F5N6O4/c1-29(2,3)45-28(42)41(18-19-14-22(31)26(23(32)15-19)44-30(33,34)35)11-4-5-12-43-13-10-37-25-16-24(20-6-8-36-9-7-20)39-27-21(25)17-38-40-27/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,37,38,39,40)
InChIKeyFHDTWQHVKOUECU-UHFFFAOYSA-N
MW636.62 g/mol
LogP6.84
Rot. Bonds13

About tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate

tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate (PubChem CID 171067127) has the molecular formula C30H33F5N6O4 and a molecular weight of 636.62 g/mol. Its IUPAC name is tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate
PubChem CID171067127
Molecular FormulaC30H33F5N6O4
Molecular Weight636.62 g/mol
Exact Mass636.25
IUPAC Nametert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccncc2)nc2[nH]ncc12)Cc1cc(F)c(OC(F)(F)F)c(F)c1
InChIInChI=1S/C30H33F5N6O4/c1-29(2,3)45-28(42)41(18-19-14-22(31)26(23(32)15-19)44-30(33,34)35)11-4-5-12-43-13-10-37-25-16-24(20-6-8-36-9-7-20)39-27-21(25)17-38-40-27/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,37,38,39,40)
InChIKeyFHDTWQHVKOUECU-UHFFFAOYSA-N
XLogP6.84
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate?
The IUPAC name of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate (CID 171067127) is tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate?
The canonical SMILES for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate is CC(C)(C)OC(=O)N(CCCCOCCNc1cc(-c2ccncc2)nc2[nH]ncc12)Cc1cc(F)c(OC(F)(F)F)c(F)c1.
What is the InChIKey of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate?
The InChIKey is FHDTWQHVKOUECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F5N6O4/c1-29(2,3)45-28(42)41(18-19-14-22(31)26(23(32)15-19)44-30(33,34)35)11-4-5-12-43-13-10-37-25-16-24(20-6-8-36-9-7-20)39-27-21(25)17-38-40-27/h6-9,14-17H,4-5,10-13,18H2,1-3H3,(H2,37,38,39,40).
What are the key properties of tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate?
tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate has a molecular weight of 636.62 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,5-difluoro-4-(trifluoromethoxy)phenyl]methyl]-N-[4-[2-[(6-pyridin-4-yl-1H-pyrazolo[5,4-b]pyridin-4-yl)amino]ethoxy]butyl]carbamate is sourced from PubChem (CID 171067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).