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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Related Compounds

7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-2-pentylisoquinolin-1-one
CID 170048573
7-fluoro-2-(2-pyrrolidin-2-ylethyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118474
7-fluoro-2-[(4R)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]-5-(trideuteriomethoxy)pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118367
2-[5-(difluoromethoxy)pentyl]-7-fluoro-6-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]isoquinolin-1-one;fluoromethane;4-hydroxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176687819
7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)isoquinolin-1-one
CID 169118748
7-fluoro-2-[3-[2-[6-oxo-5-(trifluoromethyl)-4,5-dihydro-1H-pyridazin-4-yl]pyrazolidin-1-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 170049675
7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170048922
7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170337173
6-[4-[[1-(difluoromethyl)cyclopropyl]amino]-5-methoxypyrimidin-2-yl]-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170050791
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(1,1-difluoroethyl)pyrimidin-2-yl]-2-[5-(difluoromethoxy)-2-fluoropentyl]-7-fluoroisoquinolin-1-one
CID 176688010
6-[4-amino-6-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170337041
6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118191

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).