(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile

C24H16F7N7O2 — CID 169119085

IUPAC(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile
SMILESN#C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H16F7N7O2/c25-17-7-15-12(6-16(17)20-33-9-13(10-34-20)23(26,27)28)3-5-38(22(15)40)4-1-2-14(8-32)36-18-11-35-37-21(39)19(18)24(29,30)31/h3,5-7,9-11,14H,1-2,4H2,(H2,36,37,39)/t14-/m1/s1
InChIKeyGTJHNKHRTWKNQP-CQSZACIVSA-N
MW567.43 g/mol
LogP4.50
Rot. Bonds7

About (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile

(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile (PubChem CID 169119085) has the molecular formula C24H16F7N7O2 and a molecular weight of 567.43 g/mol. Its IUPAC name is (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile.

Molecular Properties

Compound Name(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile
PubChem CID169119085
Molecular FormulaC24H16F7N7O2
Molecular Weight567.43 g/mol
Exact Mass567.13
IUPAC Name(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile
SMILESN#C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C24H16F7N7O2/c25-17-7-15-12(6-16(17)20-33-9-13(10-34-20)23(26,27)28)3-5-38(22(15)40)4-1-2-14(8-32)36-18-11-35-37-21(39)19(18)24(29,30)31/h3,5-7,9-11,14H,1-2,4H2,(H2,36,37,39)/t14-/m1/s1
InChIKeyGTJHNKHRTWKNQP-CQSZACIVSA-N
XLogP4.50
TPSA129.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.43
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile?
The IUPAC name of (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile (CID 169119085) is (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile.
What is the SMILES notation for (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile?
The canonical SMILES for (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile is N#C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile?
The InChIKey is GTJHNKHRTWKNQP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H16F7N7O2/c25-17-7-15-12(6-16(17)20-33-9-13(10-34-20)23(26,27)28)3-5-38(22(15)40)4-1-2-14(8-32)36-18-11-35-37-21(39)19(18)24(29,30)31/h3,5-7,9-11,14H,1-2,4H2,(H2,36,37,39)/t14-/m1/s1.
What are the key properties of (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile?
(2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile has a molecular weight of 567.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[7-fluoro-1-oxo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-2-yl]-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentanenitrile is sourced from PubChem (CID 169119085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).