tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate

C26H28F4N4O3 — CID 169119002

IUPACtert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)C1CC1
InChIInChI=1S/C26H28F4N4O3/c1-25(2,3)37-24(36)33-21(15-6-7-15)5-4-9-34-10-8-16-11-19(20(27)12-18(16)23(34)35)22-31-13-17(14-32-22)26(28,29)30/h8,10-15,21H,4-7,9H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyLIIRAZBJZRSIJL-OAQYLSRUSA-N
MW520.53 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate

tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate (PubChem CID 169119002) has the molecular formula C26H28F4N4O3 and a molecular weight of 520.53 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate
PubChem CID169119002
Molecular FormulaC26H28F4N4O3
Molecular Weight520.53 g/mol
Exact Mass520.21
IUPAC Nametert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)C1CC1
InChIInChI=1S/C26H28F4N4O3/c1-25(2,3)37-24(36)33-21(15-6-7-15)5-4-9-34-10-8-16-11-19(20(27)12-18(16)23(34)35)22-31-13-17(14-32-22)26(28,29)30/h8,10-15,21H,4-7,9H2,1-3H3,(H,33,36)/t21-/m1/s1
InChIKeyLIIRAZBJZRSIJL-OAQYLSRUSA-N
XLogP5.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate (CID 169119002) is tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)C1CC1.
What is the InChIKey of tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate?
The InChIKey is LIIRAZBJZRSIJL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28F4N4O3/c1-25(2,3)37-24(36)33-21(15-6-7-15)5-4-9-34-10-8-16-11-19(20(27)12-18(16)23(34)35)22-31-13-17(14-32-22)26(28,29)30/h8,10-15,21H,4-7,9H2,1-3H3,(H,33,36)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate?
tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate has a molecular weight of 520.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-cyclopropyl-4-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]butyl]carbamate is sourced from PubChem (CID 169119002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).